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

• ChemBase ID: 813546
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: c1(c(c2ccccc2[nH]1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c(Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C9H6ClNO2/c10-8-7(9(12)13)5-3-1-2-4-6(5)11-8/h1-4,11H,(H,12,13)
• InChIKey: SXIIAHIAZAMFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-1H-indole-3-carboxylic acid
• Synonyms: 2-CHLORO-1H-INDOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 54778-20-0

CALCULATED PROPERTIES

• Acid pKa: 3.4009666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.038000222
• LogD (pH = 7.4): -1.3539559
• Log P: 2.048646
• Molar Refractivity: 49.2066 cm^3
• Polarizability: 19.775497 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%