Methyl 5-bromo-2-(bromomethyl)benzoate

HCID 12929136

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Basic information

CAS: 79670-17-0
Standard SMILES: COC(=O)c1cc(Br)ccc1CBr
InChIKey: UVIJBFVFEGZZLQ-UHFFFAOYSA-N
Molecular formula: C9H8Br2O2
Average molar mass: 307.97 g/mol
Monoisotopic mass: 305.8891037

Names & identifiers

Preferred name: Methyl 5-bromo-2-(bromomethyl)benzoate
IUPAC: methyl 5-bromo-2-(bromomethyl)benzoate
English name: 5-Bromo-2-bromomethyl-benzoic acid methyl ester
Molecular formula: C9H8Br2O2
Molecular weight: 307.97

Names & synonyms

Methyl 5-bromo-2-(bromomethyl)benzoate79670-17-0DTXSID80513209RefChem:355999DTXCID90464016836-845-4MFCD115059495-BROMO-2-BROMOMETHYL-BENZOIC ACID METHYL ESTERMethyl 2-bromomethyl-5-bromobenzoatemethyl 5-bromo-2-bromomethylbenzoatemethyl 4-bromo-alpha-bromo-2-toluatemethyl 4-bromo-alpha-bromo- 2-toluate

Show more names

5-bromo-2-bromethyl benzoate2-Fluoro-35-(methylthio)pyridinemethy 5-bromo-2-bromomethylbenzoate2-methylthiazole-38-carboxylic acidtert-butyl 3-allyl-3-hydroxyazetidine-97-carboxylate

AMY28905Benzoic acid, 5-bromo-2-(bromomethyl)-, methyl esterMethyl5-bromo-2-(bromomethyl)benzoateFT-07432235-Bromo-2-bromomethylbenzoic acid methyl esterSCHEMBL391759SCHEMBL29874714EDA67017

Database identifiers

CAS: 79670-17-0
PubChem CID: 12929136
DTXSID: DTXSID80513209
EC Number: 836-845-4

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Boiling point: 349.7 · 349.7±32.0 °C(Predicted)
Density: 1.78 · 1.780±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: liquid
color: Yellow
InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey: UVIJBFVFEGZZLQ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=CC=C1CBr
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310
HS Code: 2916310090 · 2916310090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.