1-bromo-3-(bromomethyl)-2-fluorobenzene

• ChemBase ID: 29767
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: c1(c(c(ccc1)CBr)F)Br
• Canonical SMILES: BrCc1cccc(c1F)Br
• InChI: InChI=1S/C7H5Br2F/c8-4-5-2-1-3-6(9)7(5)10/h1-3H,4H2
• InChIKey: MGVHFTWDCYIBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(bromomethyl)-2-fluorobenzene
• IUPAC Traditional name: 1-bromo-3-(bromomethyl)-2-fluorobenzene
• Synonyms: 1-Bromo-3-bromomethyl-2-fluorobenzene; 3-Bromo-2-fluorobenzyl bromide; 3-Bromo-2-fluorobenzyl bromide; 3-溴-2-氟苄溴

Database IDs

• CAS Number: 149947-16-0
• MDL Number: MFCD09842442
• PubChem SID: 160993074
• PubChem CID: 18989440

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: 17.795456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/0.1mm

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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: 97%