6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25765
• Molecular Formular: C9H4BrClO2S
• Molecular Mass: 291.54886
• Monoisotopic Mass: 289.88039005
• SMILES: c1(sc2c(c1Cl)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C9H4BrClO2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
• InChIKey: YTGVICLKMKCFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-3-chloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-Bromo-3-chloro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 438613-29-7
• MDL Number: MFCD02090814
• PubChem SID: 160989072
• PubChem CID: 841819

CALCULATED PROPERTIES

• Acid pKa: 3.212899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7469227
• LogD (pH = 7.4): 0.5689441
• Log P: 4.01209
• Molar Refractivity: 58.866 cm^3
• Polarizability: 23.69373 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 4.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%