2-(1-benzothiophen-3-yl)acetonitrile

• ChemBase ID: 85497
• Molecular Formular: C10H7NS
• Molecular Mass: 173.23428
• Monoisotopic Mass: 173.02992023
• SMILES: s1cc(c2c1cccc2)CC#N
• Canonical SMILES: N#CCc1csc2c1cccc2
• InChI: InChI=1S/C10H7NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2
• InChIKey: DEELHLMCCWZFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)acetonitrile
• IUPAC Traditional name: 2-(1-benzothiophen-3-yl)acetonitrile
• Synonyms: 2-(1-benzothiophen-3-yl)acetonitrile; 3-Cyanomethylthianaphthene; Thianaphthene-3-acetonitrile; Benzo[b]thiophene-3-acetonitrile; 3-(Cyanomethyl)-1-benzothiophene; (Benzo[b]thiophen-3-yl)acetonitrile; 苯并[b]噻吩-3-乙腈

Database IDs

• CAS Number: 3216-48-6
• EC Number: 221-733-4
• MDL Number: MFCD00027389
• Beilstein Number: 125487
• PubChem SID: 162072613
• PubChem CID: 76681

CALCULATED PROPERTIES

• Acid pKa: 12.236209
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5449677
• LogD (pH = 7.4): 2.5449615
• Log P: 2.5449677
• Molar Refractivity: 49.685 cm^3
• Polarizability: 20.035856 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C; 62-66°C; 62-66°C
• Hydrophobicity(logP): 2.594

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98+%