3-methylthiophene-2-carbonitrile

• ChemBase ID: 75516
• Molecular Formular: C6H5NS
• Molecular Mass: 123.1756
• Monoisotopic Mass: 123.01427017
• SMILES: s1ccc(c1C#N)C
• Canonical SMILES: N#Cc1sccc1C
• InChI: InChI=1S/C6H5NS/c1-5-2-3-8-6(5)4-7/h2-3H,1H3
• InChIKey: ALZHYEITUZEZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene-2-carbonitrile
• IUPAC Traditional name: 3-methylthiophene-2-carbonitrile
• Synonyms: 2-Cyano-3-methylthiophene; 3-Methylthiophene-2-carbonitrile 98%; 3-Methylthiophene-2-carbonitrile; 3-Methylthiophene-2-carbonitrile; 3-甲基噻吩-2-甲腈

Database IDs

• CAS Number: 55406-13-8
• MDL Number: MFCD00052086
• Beilstein Number: 5495606
• PubChem SID: 162040434
• PubChem CID: 521617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2556448
• LogD (pH = 7.4): 2.2556448
• Log P: 2.2556448
• Molar Refractivity: 33.7107 cm^3
• Polarizability: 12.58827 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-93°C; 91-93°C/12mm
• Refractive Index: 1.5530

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• 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: H301-H312-H332
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%