Methyl 2-bromo-2-(4-fluorophenyl)acetate

HCID 12717580CAS 71783-54-5

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Basic information

Standard SMILES: COC(=O)C(Br)c1ccc(F)cc1
InChIKey: ZDQQNZRQRARBNB-UHFFFAOYSA-N
Molecular formula: C9H8BrFO2
Average molar mass: 247.06 g/mol
Monoisotopic mass: 245.96916982

Names & identifiers

Preferred name: Methyl 2-bromo-2-(4-fluorophenyl)acetate
IUPAC: methyl 2-bromo-2-(4-fluorophenyl)acetate
English name: Methyl bromo(4-fluorophenyl)acetate
Molecular formula: C9H8BrFO2
Molecular weight: 247.06

Names & synonyms

Methyl 2-bromo-2-(4-fluorophenyl)acetateRefChem:814162840-415-1methyl bromo(4-fluorophenyl)acetate71783-54-5MFCD08444284Bromo-(4-fluoro-phenyl)-acetic acid methyl esterSCHEMBL706814Benzeneacetic acid, alpha-bromo-4-fluoro-, methyl esterDTXSID20507900ZDQQNZRQRARBNB-UHFFFAOYSA-NALBB-030695

Show more names

Benzeneacetic acid, α-bromo-4-fluoro-, methyl ester

WCA78354AKOS009096558methyl alpha-bromo-4-fluorophenylacetateMethyl2-bromo-2-(4-fluorophenyl)acetate72191-41-4AS-62161SY168604EN300-24514

Database identifiers

CAS: 71783-54-5
PubChem CID: 12717580
DTXSID: DTXSID20507900
EC Number: 840-415-1
Nikkaji: J360.082C

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 178

Physicochemical properties

Boiling point: 88 · 88-92 °C(Press: 0.15 Torr)
Density: 1.54 · 1.540±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.