6-bromo-1H-indole-2-carboxylic acid

• ChemBase ID: 29837
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1([nH]c2c(c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H6BrNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
• InChIKey: SVBVYRYROZWKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-1H-indole-2-carboxylic acid
• Synonyms: 6-Bromoindole-2-carboxylic acid; 6-Bromo-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 16732-65-3
• MDL Number: MFCD02664469
• PubChem SID: 160993144
• PubChem CID: 4011696

CALCULATED PROPERTIES

• Acid pKa: 3.5998561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5228482
• LogD (pH = 7.4): -0.92474085
• Log P: 2.4183445
• Molar Refractivity: 51.901 cm^3
• Polarizability: 20.661951 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223 °C; 221-223°C
• Hydrophobicity(logP): 3.075

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%; 98%