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

• ChemBase ID: 17912
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c12c([nH]c(c1)C(=O)O)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
• InChIKey: BKPSJOSKWKTWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-1H-indole-2-carboxylic acid
• Synonyms: 6-Chloro-1H-indole-2-carboxylic acid; 6-Chloroindole-2-carboxylic acid

Database IDs

• CAS Number: 16732-75-5
• MDL Number: MFCD01863157
• PubChem SID: 160981219
• PubChem CID: 85584

CALCULATED PROPERTIES

• Acid pKa: 3.599901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3581835
• LogD (pH = 7.4): -1.0894321
• Log P: 2.2536366
• Molar Refractivity: 49.083 cm^3
• Polarizability: 19.737621 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.925

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%