1-bromo-3-(difluoromethyl)benzene

• ChemBase ID: 32934
• Molecular Formular: C7H5BrF2
• Molecular Mass: 207.0154064
• Monoisotopic Mass: 205.9542686
• SMILES: c1(cc(ccc1)C(F)F)Br
• Canonical SMILES: Brc1cccc(c1)C(F)F
• InChI: InChI=1S/C7H5BrF2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,7H
• InChIKey: UJHIUQWUSQZMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(difluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(difluoromethyl)benzene
• Synonyms: 1-Bromo-3-(difluoromethyl)benzene; 1-BROMO-3-(DIFLUOROMETHYL)BENZENE

Database IDs

• CAS Number: 29848-59-7
• MDL Number: MFCD07368984
• PubChem SID: 160996241
• PubChem CID: 2769675

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: 14.676392 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%