Methyl 2-chlorobenzoate

HCID 11895

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Basic information

CAS: 610-96-8
Standard SMILES: COC(=O)c1ccccc1Cl
InChIKey: JAVRNIFMYIJXIE-UHFFFAOYSA-N
Molecular formula: C8H7ClO2
Average molar mass: 170.59 g/mol
Monoisotopic mass: 170.01345714

Names & identifiers

Preferred name: Methyl 2-chlorobenzoate
IUPAC: methyl 2-chlorobenzoate
English name: Methyl 2-chlorobenzoate
Molecular formula: C8H7ClO2
Molecular weight: 170.59

Names & synonyms

METHYL 2-CHLOROBENZOATE610-96-8Methyl o-chlorobenzoate2-Chlorobenzoic Acid Methyl EsterBenzoic acid, 2-chloro-, methyl esterMethyl-2-chlorobenzoateBenzoic acid, o-chloro-, methyl esterDTXSID8044701UNII-G344NES07RG344NES07RNSC 7320NSC-7320

Show more names

RARECHEM AL BF 0018Methyl 2-chlorobenzo2-methylchlorobenzoateDecitabine Impurity 702-Chlorobenzoic acid methylMethyl 2-Chlorobenzoate >Methyl 2-chlorobenzoate 99+%Methyl 2-chlorobenzoate, 95%

EINECS 210-242-0AI3-23031DTXCID60247012-Chlorobenzoic acid, methyl ester6-Chlorobenzoic acid, methyl esterRefChem:157316Benzoic acid, o-chloro-, methyl ester (8CI)210-242-0

Database identifiers

CAS: 610-96-8
PubChem CID: 11895
DTXSID: DTXSID8044701
ChEMBL: CHEMBL3188361
UNII: G344NES07R
EC Number: 210-242-0
Nikkaji: J33.618A

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.38

Physicochemical properties

Melting point: 233 · 233-235 °C
Boiling point: 233 · 233-235 °C
Density: 1.191 g/mL · 1.191 g/mL at 25 °C(lit.)
refractive index: 1.5351 · 1.5351-1.537
Flash point: 108 °C · 108 °C
storage temp.: 30 °C · Store below +30°C.
form: Liquid
Specific Gravity: 1.191 · 1.191
color: Clear colorless
BRN: 1364684 · 1364684
InChI: InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey: JAVRNIFMYIJXIE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1Cl
CAS DataBase Reference: 610 · 610-96-8(CAS DataBase Reference)
FDA UNII: 344 NES07R · G344NES07R
NIST Chemistry Reference: 6 · 6-Chlorobenzoic acid, methyl ester(610-96-8)
EPA Substance Registry System: -2 · Methyl-2-chlorobenzoate (610-96-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P271-P261-P280

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-chloro-, methyl ester: ACTIVE

Applications

UsesMethyl 2-chlorobenzoate may be used in the synthesis of various quinazolinone derivatives. It was used as starting reagent in the synthesis of 2-chlorobenzohydrazide.

General DescriptionMethyl 2-chlorobenzoate, a methyl 2-halobenzoate, is an ester. It can be synthesized from 2-chlorobenzoyl chloride. Its reduction with NaBH4 in diglyme at 162°C affords 2-chlorobenzyl alcohol.