2-formylthiophene-3-carboxylic acid

• ChemBase ID: 236503
• Molecular Formular: C6H4O3S
• Molecular Mass: 156.15916
• Monoisotopic Mass: 155.98811499
• SMILES: c1(c(scc1)C=O)C(=O)O
• Canonical SMILES: O=Cc1sccc1C(=O)O
• InChI: InChI=1S/C6H4O3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H,(H,8,9)
• InChIKey: IZHLGRWNUWACRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19991-69-6
• MDL Number: MFCD00835583
• PubChem SID: 164292413
• PubChem CID: 817930

CALCULATED PROPERTIES

• Acid pKa: 4.4539013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17413987
• LogD (pH = 7.4): -1.5896647
• Log P: 1.2562125
• Molar Refractivity: 36.7881 cm^3
• Polarizability: 13.393102 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%; 95+%