1-bromo-4-[(difluoromethyl)sulfanyl]benzene

• ChemBase ID: 251016
• Molecular Formular: C7H5BrF2S
• Molecular Mass: 239.0804064
• Monoisotopic Mass: 237.9263396
• SMILES: C(Sc1ccc(Br)cc1)(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)Br)F
• InChI: InChI=1S/C7H5BrF2S/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,7H
• InChIKey: CPHVJEPYGKUFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(difluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(difluoromethyl)sulfanyl]benzene
• Synonyms: 1-bromo-4-[(difluoromethyl)thio]benzene

Database IDs

• MDL Number: MFCD00766771
• PubChem SID: 164306926
• PubChem CID: 12865382

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4297695
• LogD (pH = 7.4): 4.4297695
• Log P: 4.4297695
• Molar Refractivity: 46.6175 cm^3
• Polarizability: 17.704193 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.066

Product Information

• Purity: 95%