4-bromo-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 43932
• Molecular Formular: C9H5BrO2S
• Molecular Mass: 257.1038
• Monoisotopic Mass: 255.9193624
• SMILES: c1(cc2c(s1)cccc2Br)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: LAYNZUFIYSYHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-Bromo-1-benzothiophene-2-carboxylic acid; 4-Bromobenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 5194-37-6
• MDL Number: MFCD03407342
• PubChem SID: 162048695
• PubChem CID: 13466538

CALCULATED PROPERTIES

• Acid pKa: 3.3207257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2448767
• LogD (pH = 7.4): -0.01358247
• Log P: 3.4080455
• Molar Refractivity: 54.0612 cm^3
• Polarizability: 21.688044 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 °C; 265°C

Safety Information

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

Product Information

• Purity: >95%; 98%