4-bromothiophene-2-carboxylic acid

• ChemBase ID: 22233
• Molecular Formular: C5H3BrO2S
• Molecular Mass: 207.04512
• Monoisotopic Mass: 205.90371234
• SMILES: c1(cc(cs1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cs1)Br
• InChI: InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
• InChIKey: HJZFPRVFLBBAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-bromothiophene-2-carboxylic acid
• Synonyms: 4-Bromo-2-thiophenecarboxylic acid; 4-Bromothiophene-2-carboxylic acid

Database IDs

• CAS Number: 16694-18-1
• MDL Number: MFCD03422294
• PubChem SID: 160985540
• PubChem CID: 610409

CALCULATED PROPERTIES

• Acid pKa: 3.3222976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15078832
• LogD (pH = 7.4): -1.1088192
• Log P: 2.3124628
• Molar Refractivity: 37.8269 cm^3
• Polarizability: 14.514627 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 118-122°C
• Hydrophobicity(logP): 2.569

Safety Information

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

Product Information

• Purity: 95%; 98%