4-bromo-2-fluorobenzoyl chloride

• ChemBase ID: 100254
• Molecular Formular: C7H3BrClFO
• Molecular Mass: 237.4535232
• Monoisotopic Mass: 235.90398262
• SMILES: ClC(=O)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)C(=O)Cl
• InChI: InChI=1S/C7H3BrClFO/c8-4-1-2-5(7(9)11)6(10)3-4/h1-3H
• InChIKey: PCFIABOQFAFDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorobenzoyl chloride
• IUPAC Traditional name: 4-bromo-2-fluorobenzoyl chloride
• Synonyms: 4-Bromo-2-fluorobenzoyl chloride; 2-Fluoro-4-bromobenzoyl chloride; 4-Bromo-2-fluorobenzoyl chloride; 4-溴-2-氟苯(甲)酰氯

Database IDs

• CAS Number: 151982-51-3
• EC Number: 000-000-0
• MDL Number: MFCD03411584
• Beilstein Number: 6323925
• PubChem SID: 162086286
• PubChem CID: 2734026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.075613
• LogD (pH = 7.4): 3.075613
• Log P: 3.075613
• Molar Refractivity: 45.0119 cm^3
• Polarizability: 16.91283 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-25°C; 27-28.5°C
• Boiling Point: 86-88°C/15mm
• Refractive Index: 1.5877

Safety Information

• Storage Warning: Corrosive/Lachrymatory; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%