2-chloroquinoline-4-carbonyl chloride

• ChemBase ID: 228871
• Molecular Formular: C10H5Cl2NO
• Molecular Mass: 226.0588
• Monoisotopic Mass: 224.97481915
• SMILES: c1(C(=O)Cl)c2c(nc(c1)Cl)cccc2
• Canonical SMILES: Clc1nc2ccccc2c(c1)C(=O)Cl
• InChI: InChI=1S/C10H5Cl2NO/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H
• InChIKey: KTMXEEOPGLOPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-chloroquinoline-4-carbonyl chloride
• Synonyms: 2-Chloro-quinoline-4-carbonyl chloride

Database IDs

• CAS Number: 2388-32-1
• MDL Number: MFCD06654888
• PubChem SID: 164284781
• PubChem CID: 75438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.146035
• LogD (pH = 7.4): 3.146035
• Log P: 3.146035
• Molar Refractivity: 56.9601 cm^3
• Polarizability: 22.62584 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%