2-methylthiophene-3-carboxylic acid

• ChemBase ID: 70903
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: c1(c(ccs1)C(=O)O)C
• Canonical SMILES: Cc1sccc1C(=O)O
• InChI: InChI=1S/C6H6O2S/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
• InChIKey: YJZOPBSZDIBXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-methylthiophene-3-carboxylic acid
• Synonyms: 2-Methylthiophene-3-carboxylic acid; 3-Carboxy-2-methylthiophene; 2-Methyl-3-thenoic acid

Database IDs

• CAS Number: 1918-78-1
• MDL Number: MFCD01859891
• PubChem SID: 162036611
• PubChem CID: 4625409

CALCULATED PROPERTIES

• Acid pKa: 3.3756998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.053661093
• LogD (pH = 7.4): -1.351799
• Log P: 2.0571315
• Molar Refractivity: 35.4763 cm^3
• Polarizability: 13.158053 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%