CAS 2905-65-9 Methyl 3-chlorobenzoate (HCID 17946)

Substructure search Find similar structures

Basic information

CAS: 2905-65-9
Standard SMILES: COC(=O)c1cccc(Cl)c1
InChIKey: XRDRKVPNHIWTBX-UHFFFAOYSA-N
Molecular formula: C8H7ClO2
Average molar mass: 170.59 g/mol
Monoisotopic mass: 170.0134572

Names & identifiers

Preferred name: Methyl 3-chlorobenzoate
IUPAC: methyl 3-chlorobenzoate
English name: Methyl 3-chlorobenzoate
Molecular formula: C8H7ClO2
Molecular weight: 170.59

Names & synonyms

METHYL 3-CHLOROBENZOATEMethyl m-chlorobenzoateBenzoic acid, 3-chloro-, methyl esterm-Chlorobenzoic acid methyl esterBenzoic acid, m-chloro-, methyl esterDTXSID6027507HSDB 54653-CHLOROBENZOIC ACID METHYL ESTEREINECS 220-814-1UNII-9M3K1L01499M3K1L01493-Cl-C6H4-COOCH3

Show more names

Methyl-chlorophenylRARECHEM AL BF 00563-Chloromethylbenzoate3-chloro-2-methylbenzoate3-Chlorobenzoic acid methylMethyl 3-chlorobenzoate,98%Methyl 3-chlorobenzoate, 95%

DTXCID5075073-(METHOXYCARBONYL)PHENYL CHLORIDEMethyl mchlorobenzoateRefChem:157467mChlorobenzoic acid methyl esterBenzoic acid, mchloro, methyl esterBenzoic acid, 3chloro, methyl ester220-814-1

Database identifiers

CAS: 2905-65-9
PubChem CID: 17946
DTXSID: DTXSID6027507
ChEMBL: CHEMBL3183666
UNII: 9M3K1L0149
EC Number: 220-814-1
Nikkaji: J47.051A

Properties

Computed structural properties

XLogP: 2.9
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

SolubilitySOL IN ALCOHOL

Boiling Point231 °C

Melting Point21 °C

Vapor Pressure0.09 [mmHg]

Physical DescriptionMp = 21 deg C; [ChemIDplus] Colorless to brown liquid; mp = 20-22 deg C; [MSDSonline]

Kovats Retention Index · 3 items

1231；1241；1245；1253；1262；1275

1282.4

1801；1816；1834；1854；1864；1886

Physicochemical properties

Melting point: 21 °C · 21 °C (lit.)
Boiling point: 99 · 99-101 °C/12 mmHg (lit.)
Density: 1.227 g/mL · 1.227 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.531(lit.)
Flash point: 220 °F · 220 °F

Safety & regulation

Hazard information

Hazards SummaryAn irritant; [MSDSonline]

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29163990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338
Hazardous Substances Data: 2905-65-9(Hazardous Substances Data)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-chloro-, methyl ester: INACTIVE

Applications · 2 items

UsesThe (1+1) Resonance Enhanced Multiphoton Ionisation (REMPI) spectrum and the fluorescence excitation spectrum of methyl 3-chlorobenzoate has been measured in the supersonic free jet. Reaction of methyl 3-chlorobenzoate with lithium diisobutyl-t-butoxyaluminum hydride (LDBBA) has been investigated.

General DescriptionThe (1+1) Resonance Enhanced Multiphoton Ionisation (REMPI) spectrum and the fluorescence excitation spectrum of methyl 3-chlorobenzoate has been measured in the supersonic free jet. Reaction of methyl 3-chlorobenzoate with lithium diisobutyl-t-butoxyaluminum hydride (LDBBA) has been investigated.