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  • Benzoicacid, 3,4-dichloro
Name:Benzoicacid, 3,4-dichloro
CAS No:51-44-5

PRODUCT DESCRIPTION

【Name】
Benzoicacid, 3,4-dichloro-
【Iupac name】
3,4-dichlorobenzoic acid
【CAS Registry number】
51-44-5
【Synonyms】
3,4-Dichlorobenzoicacid
NSC 17583
NSC 34414
【EINECS(EC#)】
200-099-2
【Molecular Formula】
C7H4Cl2O2 (Products with the same molecular formula)
【Molecular Weight】
191.01
【Inchi】
InChI=1/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
【InChIKey】
VPHHJAOJUJHJKD-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1C(=O)O)Cl)Cl
【MOL File】
51-44-5.mol

Chemical and Physical Properties

【Appearance】
White to light yellow crystal powder
【Density】
1.517 g/cm3
【Melting Point】
205-209℃
【Boiling Point】
317.8 °C at 760 mmHg
【Flash Point】
146 °C
【Water】
insoluble
【Solubilities】
insoluble in water
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29163900
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:191.01146 [g/mol]
Molecular Formula:C7H4Cl2O2
XLogP3:3.5
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 】
S26;S37/39
【Hazard Note】
Irritant

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