2-(4-chlorophenyl)-1H-indole

• ChemBase ID: 84084
• Molecular Formular: C14H10ClN
• Molecular Mass: 227.6889
• Monoisotopic Mass: 227.05017701
• SMILES: [nH]1c(cc2c1cccc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10ClN/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H
• InChIKey: KDNXKQSAAZNUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1H-indole
• IUPAC Traditional name: 2-(4-chlorophenyl)-1H-indole
• Synonyms: 2-(4-Chlorophenyl)-1H-indole; 2-p-CHLOROPHENYL INDOLE; 2-(4-Chlorophenyl)indole; 2-(4-氯苯基)吲哚

Database IDs

• CAS Number: 1211-35-4
• MDL Number: MFCD00047159
• PubChem SID: 162071200
• PubChem CID: 220463

CALCULATED PROPERTIES

• Acid pKa: 15.093965
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.243279
• LogD (pH = 7.4): 4.243279
• Log P: 4.243279
• Molar Refractivity: 66.963 cm^3
• Polarizability: 28.480837 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203°C; 205-207°C
• Partition Coefficient: 4.825

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

MP Biomedicals - 05221527

MP Biomedicals Rare Chemical collection