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  • 2,5-Dichlorobenzoic acid
Name:2,5-Dichlorobenzoic acid
CAS No:50-79-3

PRODUCT DESCRIPTION

【Name】
2,5-Dichlorobenzoic acid
【CAS Registry number】
50-79-3
【Synonyms】
2,5-Dichlorobenzoate
2, 5-Dichlorobenzoic acid
Benzoic acid, 2,5-dichloro-
【EINECS(EC#)】
200-065-7
【Molecular Formula】
C7H4Cl2O2 (Products with the same molecular formula)
【Molecular Weight】
191.01
【Inchi】
InChI=1/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
【InChIKey】
QVTQYSFCFOGITD-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1Cl)C(=O)O)Cl
【MOL File】
50-79-3.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.518 g/cm3
【Melting Point】
152-157℃
【Boiling Point】
301℃
【Refractive Index】
1.599
【Flash Point】
135.8 °C
【Solubilities】
<0.1 g/100 mL at 19°C in water
【Computed Properties】
Molecular Weight:191.01146 [g/mol]
Molecular Formula:C7H4Cl2O2
XLogP3:2.8
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:189.958835
MonoIsotopic Mass:189.958835
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Formal Charge:0
Complexity:161
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 Acceptor Count:2
Feature 3D Anion 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 】
S24/25;S36
【Safety】

Safety Information about?2,5-Dichlorobenzoic acid (CAS NO.50-79-3): 
Hazard Codes:?Xi 
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin. 
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S24/25: Avoid contact with skin and eyes.?
S36: Wear suitable protective clothing. 
WGK Germany: 3
RTECS: DG6825000
HS Code: 29163900

【Specification】

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. 
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Store in a tightly closed container.

【Report】

Reported in EPA TSCA Inventory.

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