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

• ChemBase ID: 259156
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c12NCCc2cccc1Cl.Cl
• Canonical SMILES: Clc1cccc2c1NCC2.Cl
• InChI: InChI=1S/C8H8ClN.ClH/c9-7-3-1-2-6-4-5-10-8(6)7;/h1-3,10H,4-5H2;1H
• InChIKey: UNMTZZUPEVATHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857962
• PubChem SID: 164315066
• PubChem CID: 42935468

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: 227 - 229°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%