5-acetylthiophene-2-carbonitrile

• ChemBase ID: 86948
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: s1c(ccc1C#N)C(=O)C
• Canonical SMILES: N#Cc1ccc(s1)C(=O)C
• InChI: InChI=1S/C7H5NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3
• InChIKey: VSHPLUBHIUFLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetylthiophene-2-carbonitrile
• IUPAC Traditional name: 5-acetylthiophene-2-carbonitrile
• Synonyms: 5-acetylthiophene-2-carbonitrile; 2-Acetyl-5-cyanothiophene; 5-Acetylthiophene-2-carbonitrile; 5-乙酰基噻吩-2-甲腈

Database IDs

• CAS Number: 88653-55-8
• MDL Number: MFCD00052314
• Beilstein Number: 1306961
• PubChem SID: 162074064
• PubChem CID: 2747565

CALCULATED PROPERTIES

• Acid pKa: 14.763838
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4323103
• LogD (pH = 7.4): 1.4323103
• Log P: 1.4323103
• Molar Refractivity: 38.8564 cm^3
• Polarizability: 14.612806 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C
• Boiling Point: 95-97°C/0.5mm
• Hydrophobicity(logP): 0.91

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• 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: 95%; 97%