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

• ChemBase ID: 236030
• Molecular Formular: C8H8ClN
• Molecular Mass: 153.60882
• Monoisotopic Mass: 153.03452694
• SMILES: c12c(NCC2)cccc1Cl
• Canonical SMILES: Clc1cccc2c1CCN2
• InChI: InChI=1S/C8H8ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
• InChIKey: BBHMZHDPVNXFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-chloro-2,3-dihydro-1H-indole
• Synonyms: 4-chloro-2,3-dihydro-1H-indole; 4-Chloroindoline

Database IDs

• CAS Number: 41910-64-9
• MDL Number: MFCD07371635
• PubChem SID: 164291940
• PubChem CID: 3016306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0692317
• LogD (pH = 7.4): 2.08969
• Log P: 2.0899572
• Molar Refractivity: 44.3662 cm^3
• Polarizability: 16.205557 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%; 95+%