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  • Benzoic acid,2-chloro-6-methyl
Name:Benzoic acid,2-chloro-6-methyl
CAS No:21327-86-6

PRODUCT DESCRIPTION

【Name】
Benzoic acid,2-chloro-6-methyl-
【Iupac name】
2-chloro-6-methylbenzoic acid
【CAS Registry number】
21327-86-6
【Synonyms】
o-Toluicacid, 6-chloro- (6CI,7CI,8CI)
2-Chloro-6-methylbenzoic acid
o-Toluic acid, 6-chloro-
【Molecular Formula】
C8H7ClO2 (Products with the same molecular formula)
【Molecular Weight】
170.59
【Inchi】
InChI=1/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
【Canonical SMILES】
CC1=C(C(=CC=C1)Cl)C(=O)O
【MOL File】
21327-86-6.mol

Chemical and Physical Properties

【Appearance】
White powder
【Density】
1.31 g/cm3
【Melting Point】
103-105ºC
【Boiling Point】
289.9 ºC at 760 mmHg
【Vapour】
0.000984mmHg at 25°C
【Refractive Index】
1.573
【Flash Point】
129.2 ºC
【Solubilities】
651 mg/L at 25 °C in water
【Computed Properties】
Molecular Weight:170.59298 [g/mol]
Molecular Formula:C8H7ClO2
XLogP3:2.3
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:170.013457
MonoIsotopic Mass:170.013457
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Formal Charge:0
Complexity:158
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:1

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
IRRITANT

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