2-(5-chloro-1-benzothiophen-3-yl)acetonitrile

• ChemBase ID: 83202
• Molecular Formular: C10H6ClNS
• Molecular Mass: 207.67934
• Monoisotopic Mass: 206.99094788
• SMILES: s1cc(c2c1ccc(c2)Cl)CC#N
• Canonical SMILES: N#CCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
• InChIKey: JTPXNKOVUOJIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
• Synonyms: 5-Chlorothianaphthene-3-acetonitrile; 5-Chlorobenzo[b]thiophene-3-acetonitrile; 5-Chloro-3-(cyanomethyl)benzo[b]thiophene; 2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile; 5-氯苯并[b]噻吩-3-乙腈

Database IDs

• CAS Number: 23799-60-2
• EC Number: 000-000-0
• MDL Number: MFCD00052508
• Beilstein Number: 1242708
• PubChem SID: 162070321
• PubChem CID: 2779861

CALCULATED PROPERTIES

• Acid pKa: 12.103732
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1490123
• LogD (pH = 7.4): 3.1490037
• Log P: 3.1490123
• Molar Refractivity: 54.4898 cm^3
• Polarizability: 21.873043 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C; 133-135°C

Safety Information

• Storage Warning: Harmful/Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%