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  • 4-Methyl benzyl chloride
Name:4-Methyl benzyl chloride
CAS No:104-82-5

PRODUCT DESCRIPTION

【Name】
4-Methyl benzyl chloride
【Iupac name】
1-(chloromethyl)-4-methylbenzene
【CAS Registry number】
104-82-5
【Synonyms】
p-Xylyl chloride
alpha-Chloro-p-xylene
Benzene, 1-(chloromethyl)-4-methyl-
4-Methylbenzyl Chloride
p-chloromethyltoluene
【EINECS(EC#)】
203-241-1
【Molecular Formula】
C8H9Cl (Products with the same molecular formula)
【Molecular Weight】
140.61
【Inchi】
InChI=1/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
【InChIKey】
DMHZDOTYAVHSEH-UHFFFAOYSA-N
【Canonical SMILES】
CC1=CC=C(C=C1)CCl
【MOL File】
104-82-5.mol

Chemical and Physical Properties

【Appearance】
Clear, colorless to light yellow liquid with an irritating odor.
【Density】
1.062
【Melting Point】
4℃
【Boiling Point】
200-202℃
【Vapour】
0.504mmHg at 25°C
【Refractive Index】
1.533-1.535
【Flash Point】
75℃
【Water】
Insoluble
【Solubilities】
Insoluble
【Color/Form】
LIQUID
【Stability】
Stable under normal temperatures and pressures. Fuming liquid.
【HS Code】
29036990
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Refrigerator (approx 4 C).
【Spectral properties】
INDEX OF REFRACTION: 1.5360 @ 17 DEG C/D
SADTLER REFERENCE NUMBER: 895 (IR, PRISM); 178 (IR, GRATING) 279 (UV); 68 (NMR)
IR: 2:532E (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
NMR: 4:54C (Aldrich Library of Mass Spectra, Aldrich Chemical Co, Milwaukee, WI)
MASS: 351 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
IR: 178 (Sadtler Research Laboratories IR Grating Collection)
MASS: 740 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:140.61006 [g/mol]
Molecular Formula:C8H9Cl
XLogP3:2.9
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:1
Exact Mass:140.039278
MonoIsotopic Mass:140.039278
Topological Polar Surface Area:0
Heavy Atom Count:9
Formal Charge:0
Complexity:72.6
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 Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
8
【Hazard Note】
Harmful/Corrosive/Lachrymatory
【Safety】
Hazard Codes:C,Xi
Risk Statements:34-36/37/38-22
34:Causes burns
36/37/38:Irritating to eyes, respiratory system and skin
22:Harmful if swallowed
Safety Statements:26-27-36/37/39-45-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27:Take off immediately all contaminated clothing
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR:UN 2922 8/PG 3
WGK Germany:1
HazardClass:8
PackingGroup:III
Hazard Note:Harmful/Corrosive/Lachrymatory
HS Code:29036990
Hazardous Substances Data:104-82-5(Hazardous Substances Data)
【PackingGroup 】
III
【Sensitive】
Lachrymatory
【Transport】
UN 2922
【Specification】

clear colourless to light yellow liquid
Safety Statements:26-27-36/37/39-45-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27:Take off immediately all contaminated clothing
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
37/39:Wear suitable protective clothing, gloves and eye/face protection

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

...SIMILAR TO THAT OF M-ISOMER: NEWMAN, GEORGE, J ORG CHEM 26, 4306 (1961). /M-XYLYL CHLORIDE IS PREPD FROM M-XYLENE & SULFURYL CHLORIDE: VAN ZANTEN, NAUTA, REC TRAV CHIM 79, 1211 (1960)./

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