1-bromo-2-(difluoromethyl)benzene

• ChemBase ID: 32935
• Molecular Formular: C7H5BrF2
• Molecular Mass: 207.0154064
• Monoisotopic Mass: 205.9542686
• SMILES: c1(c(cccc1)C(F)F)Br
• Canonical SMILES: FC(c1ccccc1Br)F
• InChI: InChI=1S/C7H5BrF2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,7H
• InChIKey: RMYPQIOCZSWSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(difluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(difluoromethyl)benzene
• Synonyms: (2-Bromophenyl)(difluoro)methane; 1-Bromo-2-(difluoromethyl)benzene

Database IDs

• CAS Number: 845866-82-2
• MDL Number: MFCD06657962
• PubChem SID: 160996242
• PubChem CID: 2761181

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1310863
• LogD (pH = 7.4): 3.1310863
• Log P: 3.1310863
• Molar Refractivity: 38.7648 cm^3
• Polarizability: 14.677475 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63°C/9mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%