5-cyanothiophene-2-carboxylic acid

• ChemBase ID: 34996
• Molecular Formular: C6H3NO2S
• Molecular Mass: 153.15852
• Monoisotopic Mass: 152.98844934
• SMILES: c1(sc(C#N)cc1)C(=O)O
• Canonical SMILES: N#Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C6H3NO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,(H,8,9)
• InChIKey: KAPWVQLXFIZKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyanothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-cyanothiophene-2-carboxylic acid
• Synonyms: 5-Cyanothiophene-2-carboxylic acid

Database IDs

• CAS Number: 59786-39-9
• MDL Number: MFCD12027190
• PubChem SID: 160998303
• PubChem CID: 6420583

CALCULATED PROPERTIES

• Acid pKa: 3.3157706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63563293
• LogD (pH = 7.4): -1.8904669
• Log P: 1.5322458
• Molar Refractivity: 35.7098 cm^3
• Polarizability: 13.305476 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.262

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%