5-methylthiophene-2-carbonitrile

• ChemBase ID: 75922
• Molecular Formular: C6H5NS
• Molecular Mass: 123.1756
• Monoisotopic Mass: 123.01427017
• SMILES: s1c(ccc1C#N)C
• Canonical SMILES: Cc1ccc(s1)C#N
• InChI: InChI=1S/C6H5NS/c1-5-2-3-6(4-7)8-5/h2-3H,1H3
• InChIKey: RBQRZWYCXAXPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylthiophene-2-carbonitrile
• IUPAC Traditional name: 5-methylthiophene-2-carbonitrile
• Synonyms: 5-methylthiophene-2-carbonitrile; 5-Methylthiophene-2-carbonitrile 95%

Database IDs

• CAS Number: 72835-25-7
• MDL Number: MFCD01434334
• PubChem SID: 162040840
• PubChem CID: 312733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3880842
• LogD (pH = 7.4): 2.3880842
• Log P: 2.3880842
• Molar Refractivity: 33.7258 cm^3
• Polarizability: 12.591894 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75°C/5mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 98%