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  • Benzoicacid, 2-chloro-, methyl ester
Name:Benzoicacid, 2-chloro-, methyl ester
CAS No:610-96-8

PRODUCT DESCRIPTION

【Name】
Benzoicacid, 2-chloro-, methyl ester
【Iupac name】
methyl 2-chlorobenzoate
【CAS Registry number】
610-96-8
【Synonyms】
Benzoicacid, o-chloro-, methyl ester (6CI,7CI,8CI)
2-Chlorobenzoic acid methyl ester
Methyl 2-chlorobenzoate
Methyl o-chlorobenzoate
NSC 7320
【EINECS(EC#)】
210-242-0
【Molecular Formula】
C8H7ClO2 (Products with the same molecular formula)
【Molecular Weight】
170.59298
【Inchi】
InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
【InChIKey】
JAVRNIFMYIJXIE-UHFFFAOYSA-N
【Canonical SMILES】
COC(=O)C1=CC=CC=C1Cl
【MOL File】
610-96-8.mol

Chemical and Physical Properties

【Appearance】
White to light yellow crystal powder
【Density】
1.191
【Melting Point】
233-235 °C
【Boiling Point】
235℃
【Refractive Index】
1.536
【Flash Point】
108℃
【Water】
567 mg/L at 25 °C in water
【Solubilities】
567 mg/L at 25 °C in water
【Computed Properties】
Molecular Weight:170.59298 [g/mol]
Molecular Formula:C8H7ClO2
XLogP3:2.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:170.013457
MonoIsotopic Mass:170.013457
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Formal Charge:0
Complexity:147
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:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Hazard Note】
Irritant
【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:24/25
24/25:Avoid contact with skin and eyes
HazardClass:IRRITANT
Hazard Note:Irritant
【Specification】

White to light yellow crystal powder
Safety Statements:24/25
24/25:Avoid contact with skin and eyes

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