4-cyanothiophene-2-carboxylic acid

• ChemBase ID: 74672
• Molecular Formular: C6H3NO2S
• Molecular Mass: 153.15852
• Monoisotopic Mass: 152.98844934
• SMILES: s1cc(cc1C(=O)O)C#N
• Canonical SMILES: N#Cc1csc(c1)C(=O)O
• InChI: InChI=1S/C6H3NO2S/c7-2-4-1-5(6(8)9)10-3-4/h1,3H,(H,8,9)
• InChIKey: ISGHIGMGRPSNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-cyanothiophene-2-carboxylic acid
• Synonyms: 4-Cyanothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05664844
• PubChem SID: 162039591
• PubChem CID: 21942578

CALCULATED PROPERTIES

• Acid pKa: 3.3154466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7683802
• LogD (pH = 7.4): -2.0229769
• Log P: 1.3998063
• Molar Refractivity: 35.9257 cm^3
• Polarizability: 13.296882 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.262

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%