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

• ChemBase ID: 68171
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: N1CCc2ccc(cc12)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)NCC2.Cl
• InChI: InChI=1S/C8H8ClN.ClH/c9-7-2-1-6-3-4-10-8(6)5-7;/h1-2,5,10H,3-4H2;1H
• InChIKey: JHOLXKBFVQAMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1H-indole hydrochloride
• Synonyms: 6-Chloro-2,3-dihydro-1H-indole hydrochloride

Database IDs

• CAS Number: 89978-84-7
• MDL Number: MFCD09026834
• PubChem SID: 162033903
• PubChem CID: 18932875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0736418
• LogD (pH = 7.4): 2.089748
• Log P: 2.0899572
• Molar Refractivity: 44.3662 cm^3
• Polarizability: 16.202314 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%