5-bromo-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 77121
• Molecular Formular: C9H5BrO2S
• Molecular Mass: 257.1038
• Monoisotopic Mass: 255.9193624
• SMILES: s1cc(c2cc(ccc12)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cs2)C(=O)O
• InChI: InChI=1S/C9H5BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H,(H,11,12)
• InChIKey: DWQBOPASRUUSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-benzothiophene-3-carboxylic acid
• Synonyms: 5-bromobenzo[b]thiophene-3-carboxylic acid; 5-Bromo-1-benzothiophene-3-carboxylic acid; 5-Bromo-3-carboxybenzo[b]thiophene; 5-Bromobenzo[b]thiophene-3-carboxylic acid 97+%

Database IDs

• CAS Number: 7312-24-5
• MDL Number: MFCD06797473
• PubChem SID: 162041995
• PubChem CID: 621037

CALCULATED PROPERTIES

• Acid pKa: 3.5018165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2856779
• LogD (pH = 7.4): -0.09923603
• Log P: 3.2756062
• Molar Refractivity: 54.2771 cm^3
• Polarizability: 21.679544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284-287°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%