1-[(difluoromethyl)sulfanyl]-4-nitrobenzene

• ChemBase ID: 257157
• Molecular Formular: C7H5F2NO2S
• Molecular Mass: 205.1819064
• Monoisotopic Mass: 205.00090585
• SMILES: [N+](=O)(c1ccc(SC(F)F)cc1)[O-]
• Canonical SMILES: FC(Sc1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO2S/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
• InChIKey: OPMAJTTXWQKVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24933-57-1
• MDL Number: MFCD00804873
• PubChem SID: 164313067
• PubChem CID: 4210036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.601001
• LogD (pH = 7.4): 3.601001
• Log P: 3.601001
• Molar Refractivity: 46.3194 cm^3
• Polarizability: 16.738548 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%