1-bromo-4-(bromomethyl)-2-fluorobenzene

• ChemBase ID: 98521
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: BrCc1cc(c(cc1)Br)F
• Canonical SMILES: BrCc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H5Br2F/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: GMVNLHLMJSMARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(bromomethyl)-2-fluorobenzene
• IUPAC Traditional name: 1-bromo-4-(bromomethyl)-2-fluorobenzene
• Synonyms: 1-bromo-4-(bromomethyl)-2-fluorobenzene; 1-Bromo-4-(bromomethyl)-2-fluorobenzene; alpha,4-Dibromo-3-fluorotoluene; 4-Bromo-3-fluorobenzyl bromide 97%; 4-Bromo-1-(bromomethyl)-3-fluorobenzene; 4-Bromo-3-fluorobenzyl bromide; 4-Bromo-3-fluorobenzyl bromide

Database IDs

• CAS Number: 127425-73-4
• MDL Number: MFCD11847179
• PubChem SID: 162084938
• PubChem CID: 11666176

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6574378
• LogD (pH = 7.4): 3.6574378
• Log P: 3.6574378
• Molar Refractivity: 46.7476 cm^3
• Polarizability: 17.795486 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C; 42-44°C
• Boiling Point: 112-114°C/8mm
• Hydrophobicity(logP): 3.93

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• 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-P501

Product Information

• Purity: 95%; 95+%; 96%