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

• ChemBase ID: 30367
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: VXZHQADIRFFCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-1H-indole-2-carboxylic acid
• Synonyms: 4-Chloro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 24621-73-6
• MDL Number: MFCD02664470
• PubChem SID: 160993674
• PubChem CID: 90561

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.3598357
• LogD (pH = 7.4): -1.0888342
• Log P: 2.2536366
• Molar Refractivity: 49.083 cm^3
• Polarizability: 19.746609 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6016138
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.925

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%