2-bromothiophene-3-carboxylic acid

• ChemBase ID: 88483
• Molecular Formular: C5H3BrO2S
• Molecular Mass: 207.04512
• Monoisotopic Mass: 205.90371234
• SMILES: s1ccc(c1Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccsc1Br
• InChI: InChI=1S/C5H3BrO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
• InChIKey: RVSXMPCELBYUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-bromothiophene-3-carboxylic acid
• Synonyms: 2-Bromo-3-carboxythiophene; 2-Bromo-3-thenoic acid; 2-Bromothiophene-3-carboxylic acid; 2-Bromo-3-thiophenecarboxylic acid; 2-BroMo-3-thiophenecarboxylic acid; 2-溴-3-噻吩羧酸

Database IDs

• CAS Number: 24287-95-4
• MDL Number: MFCD05865213
• PubChem SID: 162075429; 24882912
• PubChem CID: 12320971

CALCULATED PROPERTIES

• Acid pKa: 3.4572217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3132583
• LogD (pH = 7.4): -1.0417062
• Log P: 2.3460193
• Molar Refractivity: 37.2027 cm^3
• Polarizability: 14.542069 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C(lit.); 178-182°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 638129

Packaging
1, 5 g in glass bottle