6-chloro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 53417
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c12c(cc(cc2)Cl)CCCN1
• Canonical SMILES: Clc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C9H10ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,11H,1-2,5H2
• InChIKey: PASUADIMFGAUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-chloro-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-Chloro-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 49716-18-9
• MDL Number: MFCD09034966
• PubChem SID: 162058180
• PubChem CID: 11182839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4819949
• LogD (pH = 7.4): 2.533823
• Log P: 2.5345259
• Molar Refractivity: 48.9672 cm^3
• Polarizability: 18.033718 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 3.2

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%