4-(3-formylthiophen-2-yl)benzonitrile

• ChemBase ID: 61899
• Molecular Formular: C12H7NOS
• Molecular Mass: 213.25508
• Monoisotopic Mass: 213.02483485
• SMILES: c1(c(ccs1)C=O)c1ccc(C#N)cc1
• Canonical SMILES: O=Cc1ccsc1c1ccc(cc1)C#N
• InChI: InChI=1S/C12H7NOS/c13-7-9-1-3-10(4-2-9)12-11(8-14)5-6-15-12/h1-6,8H
• InChIKey: ZCPXAGVEVGSWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-formylthiophen-2-yl)benzonitrile
• IUPAC Traditional name: 4-(3-formylthiophen-2-yl)benzonitrile
• Synonyms: 4-(3-Formylthiophen-2-yl)benzonitrile

Database IDs

• MDL Number: MFCD20921607
• PubChem SID: 162027638
• PubChem CID: 45103380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9662178
• LogD (pH = 7.4): 2.9662178
• Log P: 2.9662178
• Molar Refractivity: 60.3897 cm^3
• Polarizability: 23.67738 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%