3-(benzenesulfonyl)propanenitrile

• ChemBase ID: 123716
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: S(=O)(=O)(c1ccccc1)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H9NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
• InChIKey: OVZPZPVSUAKTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)propanenitrile
• IUPAC Traditional name: 3-(benzenesulfonyl)propanenitrile
• Synonyms: 3-(phenylsulfonyl)propanenitrile; 3-(Phenylsulfonyl)propionitrile; 3-(Benzenesulfonyl)propionitrile; 3-(苯磺酰)丙腈; 3-(苯基磺酰基)丙腈

Database IDs

• CAS Number: 10154-75-3
• EC Number: 233-424-1
• MDL Number: MFCD00047798
• Beilstein Number: 2051019
• PubChem SID: 162218069
• PubChem CID: 82413

CALCULATED PROPERTIES

• Acid pKa: 18.001068
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73868847
• LogD (pH = 7.4): 0.73868847
• Log P: 0.73868847
• Molar Refractivity: 49.7419 cm^3
• Polarizability: 19.846035 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C9H9NO2S