2-chloro-6-fluoro-7-nitroquinoline

• ChemBase ID: 241197
• Molecular Formular: C9H4ClFN2O2
• Molecular Mass: 226.5916632
• Monoisotopic Mass: 225.99453328
• SMILES: c1([N+](=O)[O-])cc2nc(ccc2cc1F)Cl
• Canonical SMILES: Clc1ccc2c(n1)cc(c(c2)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H4ClFN2O2/c10-9-2-1-5-3-6(11)8(13(14)15)4-7(5)12-9/h1-4H
• InChIKey: ZZNOOBPXHNDXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-7-nitroquinoline
• IUPAC Traditional name: 2-chloro-6-fluoro-7-nitroquinoline
• Synonyms: 2-chloro-6-fluoro-7-nitroquinoline

Database IDs

• MDL Number: MFCD22565869
• PubChem SID: 164297107
• PubChem CID: 71756729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0378084
• LogD (pH = 7.4): 3.0378084
• Log P: 3.0378084
• Molar Refractivity: 53.3865 cm^3
• Polarizability: 20.481878 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%