CAS 82702-31-6 Methyl 3-bromo-4-fluorobenzoate (HCID 7018022)

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Basic information

CAS: 82702-31-6
Standard SMILES: COC(=O)c1ccc(F)c(Br)c1
InChIKey: JVORYGNKYAXATM-UHFFFAOYSA-N
Molecular formula: C8H6BrFO2
Average molar mass: 233.03 g/mol
Monoisotopic mass: 231.95351975

Names & identifiers

Preferred name: Methyl 3-bromo-4-fluorobenzoate
IUPAC: methyl 3-bromo-4-fluorobenzoate
English name: 3-Bromo-4-fluoro-benzoic acid methyl ester
Molecular formula: C8H6BrFO2
Molecular weight: 233.03

Names & synonyms

Methyl 3-bromo-4-fluorobenzoate82702-31-6DTXSID30426936RefChem:157451DTXCID10377770617-378-33-bromo-4-fluorobenzoic acid methyl ester3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTERMFCD04972915Methyl3-bromo-4-fluorobenzoatemethyl 3-bromo-4-fluoro-benzoateMethyl-3-bromo-4-fluoro benzoate

Show more names

RARECHEM AL BF 0277Methyl 3-bromo-4-fluorobenzene3-bromo-4-fluoro-2-methylbenzoateMethyl3-bromo-4-fluorobenzoate98%Methyl 3-bromo-4-fluorobenzoate 98%

SCHEMBL107858AB21248SY007213Methyl 3-bromo-4-fluorobenzoate, AldrichCPRBenzoic acid, 3-bromo-4-fluoro-, methyl esterA840416methyl-3-bromo-4-fluorobenzoateJVORYGNKYAXATM-UHFFFAOYSA-N

Database identifiers

CAS: 82702-31-6
PubChem CID: 7018022
DTXSID: DTXSID30426936
EC Number: 617-378-3

Properties

Computed structural properties

XLogP: 2.6
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

Melting point: 26 · 26-28
Boiling point: 245.3 · 245.3±20.0 °C(Predicted)
Density: 1.577 · 1.577±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to lump
color: White to Orange to Green
InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
InChIKey: JVORYGNKYAXATM-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(F)C(Br)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
Hazard Note: Irritant/Keep cold

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.