6-bromo-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43933
• Molecular Formular: C9H5BrO2S
• Molecular Mass: 257.1038
• Monoisotopic Mass: 255.9193624
• SMILES: c1(sc2c(c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)sc(c2)C(=O)O
• InChI: InChI=1S/C9H5BrO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
• InChIKey: CKBBSFOOIOHLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-Bromobenzo[b]thiophene-2-carboxylic acid; 6-Bromo-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 19075-58-2
• MDL Number: MFCD07371540
• PubChem SID: 162048696
• PubChem CID: 13567980

CALCULATED PROPERTIES

• Acid pKa: 3.3226614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2467172
• LogD (pH = 7.4): -0.0131561365
• Log P: 3.4080455
• Molar Refractivity: 54.0612 cm^3
• Polarizability: 21.68461 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 265 °C; 262-265°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%