Ethyl 2-bromobenzoate

HCID 80186

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Basic information

CAS: 6091-64-1
Standard SMILES: CCOC(=O)c1ccccc1Br
InChIKey: BIHHBTVQFPVSTE-UHFFFAOYSA-N
Molecular formula: C9H9BrO2
Average molar mass: 229.07 g/mol
Monoisotopic mass: 227.97859163

Names & identifiers

Preferred name: Ethyl 2-bromobenzoate
IUPAC: ethyl 2-bromobenzoate
English name: Ethyl 2-bromobenzoate
Molecular formula: C9H9BrO2
Molecular weight: 229.07

Names & synonyms

Ethyl 2-bromobenzoate6091-64-1Benzoic acid, 2-bromo-, ethyl ester2-Bromobezoic acid, ethyl esterEINECS 228-034-3DTXSID80209751NSC 10122RefChem:138574DTXCID30132242228-034-3BIHHBTVQFPVSTE-UHFFFAOYSA-Nethyl o-bromobenzoate

Show more names

RARECHEM AL BI 0014Ethyl 2-Bromobenzoate >Ethyl 2-bromobenzoate, 98+%Ethyl 2-broMobenzoate, 98% 25GRETHYL 2-BROMOBENZOATE FOR SYNTHESIS

2-Bromobenzoic Acid Ethyl EsterMFCD00015443ethyl bromobenzoate2-bromo-benzoic acid ethyl esterBrombenzoesaureathylesterNSC10122NSC-10122Ethyl 2-bromobenzoate, 98%

Database identifiers

CAS: 6091-64-1
PubChem CID: 80186
DTXSID: DTXSID80209751
UNII: L9R5D34BM7
EC Number: 228-034-3
Nikkaji: J227.290C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Boiling point: 117 °C/17 · 117 °C/17 mmHg (lit.)
Density: 1.443 g/mL · 1.443 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.544(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Dichloromethane, Ethyl Acetate
form: Liquid
color: Clear yellow
BRN: 2207360 · 2207360
InChI: 1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
InChIKey: BIHHBTVQFPVSTE-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccccc1Br
CAS DataBase Reference: 6091 · 6091-64-1(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Ethyl 2-bromobenzoate(6091-64-1)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
HS Code: 29163990 · 29163990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications · 2 items

UsesEthyl 2-bromobenzoate is an intermediate of 7H-Benzo[c]fluorene, which is a polycyclic aomatic hydrocarbon (PAH) with mutagenic activity. 7H-Benzo[c]fluorene is a major DNA adduct-forming component of coal tar. Recent studies suggest that 7H-Benzo[c]fluorene may be capable of inducing lung tumors.

General DescriptionEthyl 2-bromobenzoate is an halobenzoic acid ethyl ester. Silylation and hydrolysis of ethyl 2-bromobenzoate has been reported.