2-(2-methylpropane-2-sulfonyl)acetonitrile

• ChemBase ID: 52310
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C(#N)CS(=O)(=O)C(C)(C)C
• Canonical SMILES: N#CCS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3
• InChIKey: ZRCYCIRRPIYJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropane-2-sulfonyl)acetonitrile
• IUPAC Traditional name: 2-(2-methylpropane-2-sulfonyl)acetonitrile
• Synonyms: tert-Butylsulfonylacetonitrile; tert-Butanesulfonylacetonitrile; tert-Butylsulfonylacetonitrile; 2-(tert-butylsulfonyl)acetonitrile; 2-(tert-butylsulphonyl)acetonitrile; 叔丁烷硫酰乙腈

Database IDs

• CAS Number: 36635-64-0; 81536-18-7
• MDL Number: MFCD00051622
• Beilstein Number: 4370746
• PubChem SID: 162057073
• PubChem CID: 2778536

CALCULATED PROPERTIES

• Acid pKa: 12.024603
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20205526
• LogD (pH = 7.4): 0.2020451
• Log P: 0.20205538
• Molar Refractivity: 38.9045 cm^3
• Polarizability: 15.849842 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145°C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%