2-(thiophene-2-sulfonyl)acetonitrile

• ChemBase ID: 82374
• Molecular Formular: C6H5NO2S2
• Molecular Mass: 187.2394
• Monoisotopic Mass: 186.97617041
• SMILES: S(=O)(=O)(c1cccs1)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1cccs1
• InChI: InChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2
• InChIKey: JWLFPYPXODBUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-sulfonyl)acetonitrile
• IUPAC Traditional name: 2-(thiophene-2-sulfonyl)acetonitrile
• Synonyms: 2-(2-thienylsulphonyl)acetonitrile; 2-Thienylsulfonylacetonitrile; Thiophene-2-sulfonylacetonitrile; 噻吩-2-磺酰乙腈

Database IDs

• CAS Number: 175137-62-9
• EC Number: 000-000-0
• MDL Number: MFCD00067881
• Beilstein Number: 8542129
• PubChem SID: 162069493
• PubChem CID: 589922

CALCULATED PROPERTIES

• Acid pKa: 16.388737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75249213
• LogD (pH = 7.4): 0.75249213
• Log P: 0.75249213
• Molar Refractivity: 41.1422 cm^3
• Polarizability: 16.793358 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86°C

Safety Information

• 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: 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%