5-bromo-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 53200
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(c(cc(s1)Br)C)C(=O)O
• Canonical SMILES: Brc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C6H5BrO2S/c1-3-2-4(7)10-5(3)6(8)9/h2H,1H3,(H,8,9)
• InChIKey: JFFWMBSFXUTFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-methylthiophene-2-carboxylic acid
• Synonyms: 5-Bromo-3-methylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 38239-45-1
• MDL Number: MFCD11040352
• PubChem SID: 162057963
• PubChem CID: 18176663

CALCULATED PROPERTIES

• Acid pKa: 3.15245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67005056
• LogD (pH = 7.4): -0.46155837
• Log P: 2.9918802
• Molar Refractivity: 42.028 cm^3
• Polarizability: 16.246351 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%