2-(4-methanesulfonylphenyl)acetonitrile

• ChemBase ID: 15002
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: C(#N)Cc1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: N#CCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H9NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
• InChIKey: SFWFEBXQACRQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)acetonitrile
• Synonyms: 4-(Methylsulfonyl) phenylacetonitrile; 4-(Methylsulphonyl)phenylacetonitrile

Database IDs

• MDL Number: MFCD00079775
• PubChem SID: 160978309
• PubChem CID: 2760950

CALCULATED PROPERTIES

• Acid pKa: 13.314468
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50925153
• LogD (pH = 7.4): 0.509251
• Log P: 0.50925153
• Molar Refractivity: 50.3485 cm^3
• Polarizability: 19.84152 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%