CAS 6942-39-8 Benzoic acid, 2-bromo-5-fluoro-, methyl ester (HCID 138875)

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Basic information

CAS: 6942-39-8
Standard SMILES: COC(=O)c1cc(F)ccc1Br
InChIKey: FCMQMRAFVRTHCR-UHFFFAOYSA-N
Molecular formula: C8H6BrFO2
Average molar mass: 233.03 g/mol
Monoisotopic mass: 231.95351975

Names & identifiers

Preferred name: Benzoic acid, 2-bromo-5-fluoro-, methyl ester
IUPAC: methyl 2-bromo-5-fluorobenzoate
English name: Methyl 2-bromo-5-fluorobenzoate
Molecular formula: C8H6BrFO2
Molecular weight: 233.03

Names & synonyms

Methyl 2-bromo-5-fluorobenzoate6942-39-8Benzoic acid, 2-bromo-5-fluoro-, methyl esterNSC 57466DTXSID00219574RefChem:326832DTXCID50142065614-965-6MFCD000861672-bromo-5-fluorobenzoic acid methyl esterNSC574662-BROMO-5-FLUORO-BENZOIC ACID METHYL ESTER

Show more names

RARECHEM AL BF 0749Enzalutamide impurity 58Methyl 6-bromo-3-fluorobenzoateMethyl2-bromo-5-fluorobenzoate98%Methyl 2-bromo-5-fluorobenzoate 98%1-Bromo-4-fluoro-2-(methoxycarbonyl)benzeneMethyl 2-bromo-5-fluorobenzoate , Methyl 2-bromo-5-fluorobenzoate

methyl-2-bromo-5-fluorobenzoateNSC-57466PS-7687SY018237M3101AM804239FT-0766444A836492

Database identifiers

CAS: 6942-39-8
PubChem CID: 138875
DTXSID: DTXSID00219574
EC Number: 614-965-6

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Boiling point: 247.5 · 247.5±25.0 °C(Predicted)
Density: 1.577 · 1.577±0.06 g/cm3(Predicted)
refractive index: 1.535 to · 1.5350 to 1.5390
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow to Light orange
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
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313