2-{4-[(difluoromethyl)sulfanyl]-3-methoxyphenyl}acetonitrile

• ChemBase ID: 272455
• Molecular Formular: C10H9F2NOS
• Molecular Mass: 229.2463664
• Monoisotopic Mass: 229.03729135
• SMILES: S(c1c(cc(cc1)CC#N)OC)C(F)F
• Canonical SMILES: N#CCc1ccc(c(c1)OC)SC(F)F
• InChI: InChI=1S/C10H9F2NOS/c1-14-8-6-7(4-5-13)2-3-9(8)15-10(11)12/h2-3,6,10H,4H2,1H3
• InChIKey: PCGCPMZSLAPJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(difluoromethyl)sulfanyl]-3-methoxyphenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(difluoromethyl)sulfanyl]-3-methoxyphenyl}acetonitrile
• Synonyms: 2-{4-[(difluoromethyl)sulfanyl]-3-methoxyphenyl}acetonitrile

Database IDs

• MDL Number: MFCD18380691
• PubChem SID: 164328365
• PubChem CID: 50989209

CALCULATED PROPERTIES

• Acid pKa: 13.704578
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1990428
• LogD (pH = 7.4): 3.1990426
• Log P: 3.1990428
• Molar Refractivity: 55.7448 cm^3
• Polarizability: 20.774511 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%