2-[4-(methylsulfanyl)phenyl]acetonitrile

• ChemBase ID: 9790
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1c(ccc(c1)CC#N)SC
• Canonical SMILES: CSc1ccc(cc1)CC#N
• InChI: InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
• InChIKey: BBPATOFBGJZMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenyl]acetonitrile
• Synonyms: 4-(Methylthio)phenylacetonitrile

Database IDs

• CAS Number: 38746-92-8
• MDL Number: MFCD01310834
• PubChem SID: 160973097
• PubChem CID: 2760087

CALCULATED PROPERTIES

• Acid pKa: 14.15918
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2971601
• LogD (pH = 7.4): 2.2971601
• Log P: 2.2971601
• Molar Refractivity: 49.1038 cm^3
• Polarizability: 18.743437 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-43°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%