3-chloro-5-fluoro-1H-indole-2-carboxylic acid

• ChemBase ID: 256850
• Molecular Formular: C9H5ClFNO2
• Molecular Mass: 213.5929032
• Monoisotopic Mass: 212.99928431
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)Cl)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)c([nH]2)C(=O)O
• InChI: InChI=1S/C9H5ClFNO2/c10-7-5-3-4(11)1-2-6(5)12-8(7)9(13)14/h1-3,12H,(H,13,14)
• InChIKey: XJYRDCVQRZSDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-fluoro-1H-indole-2-carboxylic acid
• Synonyms: 3-chloro-5-fluoro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11052581
• PubChem SID: 164312760
• PubChem CID: 22934705

CALCULATED PROPERTIES

• Acid pKa: 3.49928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40397245
• LogD (pH = 7.4): -0.9792426
• Log P: 2.3963385
• Molar Refractivity: 49.2994 cm^3
• Polarizability: 19.50833 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%