8-chloro-5-nitro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 240813
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: [N+](=O)(c1c2c(NCCC2)c(cc1)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1CCCN2)Cl
• InChI: InChI=1S/C9H9ClN2O2/c10-7-3-4-8(12(13)14)6-2-1-5-11-9(6)7/h3-4,11H,1-2,5H2
• InChIKey: FRGXPNHJORJDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-nitro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 8-chloro-5-nitro-1,2,3,4-tetrahydroquinoline
• Synonyms: 8-chloro-5-nitro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD22392222
• PubChem SID: 164296723
• PubChem CID: 71756637

CALCULATED PROPERTIES

• Acid pKa: 18.06262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.473887
• LogD (pH = 7.4): 2.474502
• Log P: 2.47451
• Molar Refractivity: 56.2919 cm^3
• Polarizability: 20.001423 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.395

Product Information

• Purity: 95%