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

• ChemBase ID: 265805
• Molecular Formular: C8H8ClN
• Molecular Mass: 153.60882
• Monoisotopic Mass: 153.03452694
• SMILES: c12NCCc2ccc(c1)Cl
• Canonical SMILES: Clc1ccc2c(c1)NCC2
• InChI: InChI=1S/C8H8ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-2,5,10H,3-4H2
• InChIKey: HSLNYVREDLDESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52537-00-5
• MDL Number: MFCD07371639
• PubChem SID: 164321715
• PubChem CID: 258567

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

• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%; 95+%