7-chloro-2,3-dihydro-1H-indole

• ChemBase ID: 265050
• Molecular Formular: C8H8ClN
• Molecular Mass: 153.60882
• Monoisotopic Mass: 153.03452694
• SMILES: c12NCCc2cccc1Cl
• Canonical SMILES: Clc1cccc2c1NCC2
• InChI: InChI=1S/C8H8ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-3,10H,4-5H2
• InChIKey: OMPUMOUPCGQKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1H-indole
• Synonyms: 7-chloro-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD09040996
• PubChem SID: 164320960
• PubChem CID: 11084082

CALCULATED PROPERTIES

• Acid pKa: 19.632368
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0859601
• LogD (pH = 7.4): 2.0899067
• Log P: 2.0899572
• Molar Refractivity: 44.3662 cm^3
• Polarizability: 16.207983 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%