4-bromothiophene-3-carboxylic acid

• ChemBase ID: 92167
• Molecular Formular: C5H3BrO2S
• Molecular Mass: 207.04512
• Monoisotopic Mass: 205.90371234
• SMILES: s1cc(c(c1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cscc1Br
• InChI: InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
• InChIKey: APBIZVFQQBCAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-3-carboxylic acid
• IUPAC Traditional name: 4-bromothiophene-3-carboxylic acid
• Synonyms: 4-Bromothiophene-3-carboxylic acid; 4-Bromo-3-thiophenecarboxylic acid; 4-Bromo-3-carboxythiophene; 4-Bromothiophene-3-carboxylic acid

Database IDs

• CAS Number: 16694-17-0
• EC Number: 240-739-8
• MDL Number: MFCD01233020
• PubChem SID: 162078865
• PubChem CID: 85546

CALCULATED PROPERTIES

• Acid pKa: 3.4583163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1483125
• LogD (pH = 7.4): -1.2073971
• Log P: 2.1800232
• Molar Refractivity: 38.0428 cm^3
• Polarizability: 14.512077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• German water hazard class: 2

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3BrO2S

DETAILS

Sigma Aldrich - 732214

Packaging
1 g in glass bottle