2-chloroquinoline-3-carbonyl chloride

• ChemBase ID: 101741
• Molecular Formular: C10H5Cl2NO
• Molecular Mass: 226.0588
• Monoisotopic Mass: 224.97481915
• SMILES: c1(c(nc2c(c1)cccc2)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C10H5Cl2NO/c11-9-7(10(12)14)5-6-3-1-2-4-8(6)13-9/h1-5H
• InChIKey: QZUMFCDPDBLWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-3-carbonyl chloride
• IUPAC Traditional name: 2-chloroquinoline-3-carbonyl chloride
• Synonyms: 2-chloro-3-quinolinecarbonyl chloride

Database IDs

• CAS Number: 136812-19-6
• MDL Number: MFCD06200869
• PubChem SID: 162088896
• PubChem CID: 2794665

CALCULATED PROPERTIES

• Polarizability: 22.639223 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1460347
• LogD (pH = 7.4): 3.146035
• Log P: 3.146035
• Molar Refractivity: 56.9601 cm^3

PROPERTIES

Product Information

• Purity: 95%