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Your Location：Home>Product Center >> Pesticide API and intermediates >> Diphenylamine
  • Diphenylamine
Name:Diphenylamine
CAS No:122-39-4

PRODUCT DESCRIPTION


【Name】
Diphenylamine
【CAS Registry number】
122-39-4
【Synonyms】
Diphenylamine(8CI)
Anilinobenzene
Benzene, (phenylamino)-
DBA
DFA
DPA
N,N-Diphenylamine
N-Phenylaniline
N-Phenylbenzenamine
NSC 215210
Naugalube 428L
No-Scald
Benzenamine,N-phenyl-
【EINECS(EC#)】
204-539-4
【Molecular Formula】
C12H11N (Products with the same molecular formula)
【Molecular Weight】
169.2224
【Inchi】
InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
【InChIKey】
DMBHHRLKUKUOEG-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C=C1)NC2=CC=CC=C2
【MOL File】
122-39-4.mol

Chemical and Physical Properties

【Appearance】
white crystals or powder
【Density】
1.16
【Melting Point】
52-54℃
【Boiling Point】
302℃
【Vapour】
0.00102mmHg at 25°C
【Refractive Index】
1.634
【Flash Point】
152℃
【Water】
Slightly soluble. 0.03 g/100 mL
【Solubilities】
0.03 g/100 mL in water
【Color/Form】
tan
【Stability】
Stable; may discolour on exposure to light. Incompatible with strong acids, strong oxidizing agents.
【Storage temp】
0-6°C
【Spectral properties】
MAX ABSORPTION (ALCOHOL): 208 NM (LOG E= 4.33); 286 NM (LOG E= 4.29); SADTLER REFERENCE NUMBER: 68 (IR, PRISM); 8009 (IR, GRATING)
Intense mass spectral peaks: 169 m/z (100%), 168 m/z (47%), 167 m/z (28%), 51 m/z (14%)
IR: 4833 (Coblentz Society Spectral Collection)
UV: 30 (Sadtler Research Laboratories Spectral Collection)
NMR: 11 (Sadtler Research Laboratories Spectral Collection)
MASS: 60820 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version); 4272 (National Bureau of Standards)
RAMAN:241 (Sadtler Research Laboratories spectral collection)
【Computed Properties】
Molecular Weight:169.22244 [g/mol]
Molecular Formula:C12H11N
XLogP3:3.5
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:2
Exact Mass:169.089149
MonoIsotopic Mass:169.089149
Topological Polar Surface Area:12
Heavy Atom Count:13
Formal Charge:0
Complexity:116
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23/24/25;R33;R50/53
【Safety Statements 】
S28;S36/37;S45;S60;S61
【HazardClass】
6.1
【Safety】

Hazard Codes:?ToxicT,?DangerousN,?FlammableF 
Risk Statements: 23/24/25-33-50/53-52/53-39/23/24/25-11?
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.?
R33:Danger of cumulative effects.?
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R39:Danger of very serious irreversible effects.?
R11:Highly flammable. 
Safety Statements: 28-36/37-45-60-61-28A-16-7?
S28:After contact with skin, wash immediately with plenty of soap-suds.?
S36/37:Wear suitable protective clothing and gloves.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S60:This material and its container must be disposed of as hazardous waste.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S16:Keep away from sources of ignition.?
S7:Keep container tightly closed. 
RIDADR: UN 3077 9/PG 3
WGK Germany: 3
RTECS: JJ7800000
F: 8-10-23 
HazardClass: 6.1 
PackingGroup: III 
Poison by ingestion. Experimental teratogenic effects. Action similar to aniline but less severe. Combustible when exposed to heat or flame. Can react violently with hexachloromelamine or trichloromelamine. Can react with oxidizing materials. To fight fire, use CO2, dry chemical. When heated to decomposition it emits highly toxic fumes of NOx. See also ANILINE, AMINES, and AROMATIC AMINES.

【PackingGroup 】
III
【Sensitive】
Air & Light Sensitive
【Skin, Eye, and Respiratory Irritations】
Inhalation may irritate mucous membranes. ...Contact with dust irritates eyes.
【Cleanup Methods】
Sweep spilled substance into containers; if appropriate, moisten first to prevent dusting, then remove to safe place
【Transport】
UN 2811/3077
【Fire Fighting Procedures】
Foam, dry chemical, carbon dioxide. ...Water or foam may cause frothing
【Fire Potential】
Combustible when exposed to heat or flame.
【Formulations/Preparations】
GRADES: TECHNICAL; REFINED, FLAKE & FUSED
NO SCALD
SCALDIP
BIG DIPPER
DECCOSCALD EC 282 (25% AI), NO SCALD DPA EC 283 (31% AI), NO SCALD DPA POWDER NO. 31 (83% AI)
【Reactivities and Incompatibilities】
Can react with oxidizing materials
Oxidizers, hexachloromelamine, trichloromelamine.
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
The worker should wash daily at the end of each work shift.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises.
【Protective Equipment and Clothing】
Use gloves and goggles to avoid contact with skin and eyes. Use effective fume removal device or other respiratory protection.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
【Specification】

?Diphenylamine (CAS NO.122-39-4) is also named as AI3-00781 ; Aniline, N-phenyl- ; Anilinobenzene ; Benzenamine, N-phenyl- ; Benzene, (phenylamino)- ; Benzene, anilino- ; Big Dipper ; C.I. 10355 ; CCRIS 4699 ; CI 10355 ; Caswell No. 398 ; DFA ; DPA (VAN) ; Deccoscald 282 ; Difenylamin ; Difenylamin [Czech] ; HSDB 1108 ; N,N-Diphenylamine ; N-Fenylanilin ; N-Fenylanilin [Czech] ; N-Phenylaniline ; N-Phenylbenzenamine ; NSC 215210 ; Naugalube 428L ; No-Scald ; No-Scald DPA 283 ; Phenylaniline ; Scaldip ; Shield DPA?.?Diphenylamine (CAS NO.122-39-4) is?white crystals or powder with a pleasant odor. Dust may be explosive if mixed with air in critical proportions and in the presence of a source of ignition.?Inhalation may irritate mucous membranes. Overexposure, including ingestion of solid or skin contact, may cause fast pulse, hypertension, and bladder trouble. Contact with dust irritates eyes. Diphenylamine discolors in light. It can react violently with hexachloromelamine and trichloromelamine. Diphenylamine is incompatible with strong oxidizing agents and strong acids.?It is also incompatible with iron and silver salts. Diphenylamine reacts with nitrogen oxides.

【Octanol/Water Partition Coefficient】
log Kow = 3.50
【Report】

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Burn in admixture with flammable solvent in furnace equipped with afterburner and scrubber. Recommendable methods: Incineration ... .

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

By heating equal formula weights of aniline and aniline hydrochloride in an autoclave. The product is boiled with dilute hydrochloric acid to remove the unaltered aniline, and the residue is distilled.
... Manufactured by heating aniline by itself, or with phenol, and with an acid catalyst at high temperatures.
U.S. Exports

(1986) ND
U.S. Imports

(1983) 2.78X10+8 g
U.S. Production

(1984) LESS THAN 2.27X10+6 g

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
...Stated to be less readily absorbed through the skin and respiratory tract /than aniline/.
After administration of diphenylamine (5 ppm) in feed to holstein cow for 4 days, 1.4% of dose detected in feces but none in urine or milk. [Gutenmann WH, Lisk DJ; Bull Environ Contam Toxicol 13 (2): 177-80 (1975)] PubMed Abstract
A Holstein cow was fed diphenylamine at 5 ppm in the diet for 4 days. Residues of diphenylamine were not detected in the milk or urine, and only in small amounts (1.4%) of the total dose were detected in the feces.
Diphenylamine is readily absorbed through inhalation and skin contact.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,900(SRC), determined from a log Kow of 3.50(2) and a regression-derived equation(3), indicates that N,N-diphenylamine is expected to have low mobility in soil(SRC). Volatilization of N,N-diphenylamine from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.7X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 6.7X10-4 mm Hg(4), and water solubility, 53 mg/liter(5). N,N-Diphenylamine is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). N,N-Diphenylamine is not expected to biodegrade in soil based on aqueous screening tests(6). N,N-Diphenylamine, present at 30 mg/l, reached 0% of its theoretical BOD in 2 weeks using an activated sludge innoculum at 100 mg/l and the Japanese MITI test(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,900(SRC), determined from a log Kow of 3.50(2) and a regression-derived equation(3), indicates that N,N-diphenylamine is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.7X10-6 atm-cu m/mole(SRC), derived from its vapor pressure, 6.70X10-4 mm Hg(4), and water solubility, 53 mg/l(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 9.4 and 107 days, respectively(SRC). According to a classification scheme(6), BCFs ranging from 51 to 253(7), suggests bioconcentration in aquatic organisms is moderate(SRC). N,N-Diphenylamine was found to be not readily biodegradable in aqueous screening tests(7). N,N-Diphenylamine, present at 30 mg/l, reached 0% of its theoretical BOD in 2 weeks using an activated sludge innoculum at 100 mg/l and the Japanese MITI test(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), N,N-diphenylamine, which has a vapor pressure of 6.7X10-4 mm Hg at 25 deg C(2) is expected to exist solely as a vapor in the ambient atmosphere(SRC). Vapor-phase N,N-diphenylamine is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.9 hours(SRC), calculated from its rate constant of 2.0X10-10 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3).

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