3-bromothiophene-2-carboxylic acid

• ChemBase ID: 21415
• Molecular Formular: C5H3BrO2S
• Molecular Mass: 207.04512
• Monoisotopic Mass: 205.90371234
• SMILES: c1c(c(sc1)C(=O)O)Br
• Canonical SMILES: OC(=O)c1sccc1Br
• InChI: InChI=1S/C5H3BrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
• InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-bromothiophene-2-carboxylic acid
• Synonyms: 3-Bromothiophene-2-carboxylic acid; 3-Bromothiophene-2-carboxylic acid; 3-溴噻吩-2-羧酸

Database IDs

• CAS Number: 7311-64-0
• EC Number: 000-000-0
• MDL Number: MFCD00052291
• Beilstein Number: 121585
• PubChem SID: 24882533; 160984722
• PubChem CID: 2739688

CALCULATED PROPERTIES

• Acid pKa: 3.2424989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.075186126
• LogD (pH = 7.4): -1.125197
• Log P: 2.3124628
• Molar Refractivity: 37.8269 cm^3
• Polarizability: 14.516778 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C; 195-196°C; 195-196°C; 197-201 °C(lit.); 197-201°C
• Hydrophobicity(logP): 1.919

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 633011

Packaging
5, 25 g in glass bottle