7,8-dichloro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 241772
• Molecular Formular: C9H9Cl2N
• Molecular Mass: 202.08046
• Monoisotopic Mass: 201.01120465
• SMILES: c1(c2NCCCc2ccc1Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1Cl)NCCC2
• InChI: InChI=1S/C9H9Cl2N/c10-7-4-3-6-2-1-5-12-9(6)8(7)11/h3-4,12H,1-2,5H2
• InChIKey: OOUVGZQCYMYMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dichloro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 7,8-dichloro-1,2,3,4-tetrahydroquinoline
• Synonyms: 7,8-dichloro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09727884
• PubChem SID: 164297682
• PubChem CID: 16781188

CALCULATED PROPERTIES

• Acid pKa: 19.332441
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.135145
• LogD (pH = 7.4): 3.1385272
• Log P: 3.1385705
• Molar Refractivity: 53.772 cm^3
• Polarizability: 19.970108 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.899

Product Information

• Purity: 95%