5-bromothiophene-3-carboxylic acid

• ChemBase ID: 67931
• Molecular Formular: C5H3BrO2S
• Molecular Mass: 207.04512
• Monoisotopic Mass: 205.90371234
• SMILES: c1c(cc(s1)Br)C(=O)O
• Canonical SMILES: Brc1scc(c1)C(=O)O
• InChI: InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: YCNXGPMGMAKDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromothiophene-3-carboxylic acid
• IUPAC Traditional name: 5-bromothiophene-3-carboxylic acid
• Synonyms: 5-Bromothiophene-3-carboxylic acid

Database IDs

• CAS Number: 100523-84-0
• MDL Number: MFCD08695074
• PubChem SID: 162033666
• PubChem CID: 12039978

CALCULATED PROPERTIES

• Acid pKa: 3.5370648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39000577
• LogD (pH = 7.4): -1.0179622
• Log P: 2.3460193
• Molar Refractivity: 37.2027 cm^3
• Polarizability: 14.540056 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.569

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%