5-bromo-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 41174
• Molecular Formular: C9H5BrO2S
• Molecular Mass: 257.1038
• Monoisotopic Mass: 255.9193624
• SMILES: c1(sc2c(c1)cc(cc2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)cc(s2)C(=O)O
• InChI: InChI=1S/C9H5BrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: ONNFNEFYXIPHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-Bromo-1-benzothiophene-2-carboxylic acid; 5-Bromo-benzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 7312-10-9
• MDL Number: MFCD01929338
• PubChem SID: 162045937
• PubChem CID: 737737

CALCULATED PROPERTIES

• Acid pKa: 3.3226523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2467085
• LogD (pH = 7.4): -0.013158138
• Log P: 3.4080455
• Molar Refractivity: 54.0612 cm^3
• Polarizability: 21.68415 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 234 °C; 230-234°C; 233-237°C

Safety Information

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

Product Information

• Purity: >95%; >97%; 97%