7-bromo-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 54617
• Molecular Formular: C9H5BrO2S
• Molecular Mass: 257.1038
• Monoisotopic Mass: 255.9193624
• SMILES: s1c(cc2c1c(Br)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)c(Br)ccc2
• InChI: InChI=1S/C9H5BrO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
• InChIKey: YYKIKWNYRWUIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-1-benzothiophene-2-carboxylic acid
• Synonyms: 7-Bromo-1-benzothiophene-2-carboxylic acid; 7-Bromo-2-carboxybenzo[b]thiophene; 7-Bromo-1-benzothiophene-2-carboxylic acid; 7-Bromobenzo[b]thiophene-2-carboxylic acid 95+%

Database IDs

• CAS Number: 19075-59-3
• MDL Number: MFCD12032270
• PubChem SID: 162059380
• PubChem CID: 17979583

CALCULATED PROPERTIES

• Acid pKa: 3.3208418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2449872
• LogD (pH = 7.4): -0.013556921
• Log P: 3.4080455
• Molar Refractivity: 54.0612 cm^3
• Polarizability: 21.69232 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 275 °C; >275°C

Safety Information

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

Product Information

• Purity: >95%