6-chloro-1H-indole-3-carboxylic acid

• ChemBase ID: 68929
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: [nH]1cc(c2ccc(cc12)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)[nH]cc2C(=O)O
• InChI: InChI=1S/C9H6ClNO2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,(H,12,13)
• InChIKey: WHQHEMBHJZAHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-1H-indole-3-carboxylic acid
• Synonyms: 6-chloro-1H-indole-3-carboxylic acid; 6-Chloroindole-3-carboxylic acid

Database IDs

• CAS Number: 766557-02-2
• MDL Number: MFCD07776607
• PubChem SID: 162034659
• PubChem CID: 18453235

CALCULATED PROPERTIES

• Acid pKa: 3.5202358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36142358
• LogD (pH = 7.4): -1.0356073
• Log P: 2.3336353
• Molar Refractivity: 49.2055 cm^3
• Polarizability: 19.737307 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.925

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%