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

• ChemBase ID: 294478
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: O=C(c1c[nH]c2c1c(Cl)ccc2)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1c(Cl)ccc2
• InChI: InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: DRKHLIJRUYVIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1H-indole-3-carboxylic acid
• Synonyms: 4-Chloro-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 23872-36-8
• PubChem SID: 180680009
• PubChem CID: 13978439

CALCULATED PROPERTIES

• Acid pKa: 3.498762
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3407704
• LogD (pH = 7.4): -1.0421193
• Log P: 2.3336353
• Molar Refractivity: 49.2055 cm^3
• Polarizability: 19.748358 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%