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

• ChemBase ID: 60613
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c1ccc2[nH]c(c(c2c1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C9H6ClNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: MVEQAUFZXJDLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-1H-indole-2-carboxylic acid
• Synonyms: 3-Chloro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 28737-32-8
• MDL Number: MFCD11007738
• PubChem SID: 162026354
• PubChem CID: 15290319

CALCULATED PROPERTIES

• Acid pKa: 3.4983702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.26039588
• LogD (pH = 7.4): -1.1222142
• Log P: 2.2536366
• Molar Refractivity: 49.083 cm^3
• Polarizability: 19.774935 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.352

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%