2-(hexane-1-sulfonyl)acetonitrile

• ChemBase ID: 302196
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: CCCCCCS(=O)(=O)CC#N
• Canonical SMILES: CCCCCCS(=O)(=O)CC#N
• InChI: InChI=1S/C8H15NO2S/c1-2-3-4-5-7-12(10,11)8-6-9/h2-5,7-8H2,1H3
• InChIKey: CGKSNJYMJMDPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hexane-1-sulfonyl)acetonitrile
• IUPAC Traditional name: 2-(hexane-1-sulfonyl)acetonitrile
• Synonyms: n-Hexanesulfonylacetonitrile; n-Hexylsulfonylacetonitrile; 正己烷磺酰乙腈

Database IDs

• CAS Number: 203310-42-3
• MDL Number: MFCD00041475

CALCULATED PROPERTIES

• Acid pKa: 12.031302
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0567535
• LogD (pH = 7.4): 1.0567435
• Log P: 1.0567536
• Molar Refractivity: 48.3405 cm^3
• Polarizability: 19.508566 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%