2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

• ChemBase ID: 273284
• Molecular Formular: C10H8F3NOS
• Molecular Mass: 247.2368296
• Monoisotopic Mass: 247.02786954
• SMILES: C(Sc1c(cc(cc1)CC#N)OC)(F)(F)F
• Canonical SMILES: N#CCc1ccc(c(c1)OC)SC(F)(F)F
• InChI: InChI=1S/C10H8F3NOS/c1-15-8-6-7(4-5-14)2-3-9(8)16-10(11,12)13/h2-3,6H,4H2,1H3
• InChIKey: YLBCGJZCNOPNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• IUPAC Traditional name: 2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• Synonyms: 2-{3-methoxy-4-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

Database IDs

• MDL Number: MFCD18483315
• PubChem SID: 164329194
• PubChem CID: 52908288

CALCULATED PROPERTIES

• Acid pKa: 13.604992
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4799979
• LogD (pH = 7.4): 3.4799976
• Log P: 3.4799979
• Molar Refractivity: 55.7936 cm^3
• Polarizability: 20.64135 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%