3-cyanothiophene-2-carboxylic acid

• ChemBase ID: 266340
• Molecular Formular: C6H3NO2S
• Molecular Mass: 153.15852
• Monoisotopic Mass: 152.98844934
• SMILES: c1(c(C#N)ccs1)C(=O)O
• Canonical SMILES: N#Cc1ccsc1C(=O)O
• InChI: InChI=1S/C6H3NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,(H,8,9)
• InChIKey: AHKYFPXBUQSQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-cyanothiophene-2-carboxylic acid
• Synonyms: 3-cyanothiophene-2-carboxylic acid

Database IDs

• CAS Number: 58231-00-8
• MDL Number: MFCD01859848
• PubChem SID: 164322250
• PubChem CID: 11829652

CALCULATED PROPERTIES

• Acid pKa: 3.1973622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87996405
• LogD (pH = 7.4): -2.0460994
• Log P: 1.3998063
• Molar Refractivity: 35.9257 cm^3
• Polarizability: 13.296861 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%; 98%