3,6-dichloro-8-(dichloromethyl)quinoline

• ChemBase ID: 167055
• Molecular Formular: C10H5Cl4N
• Molecular Mass: 280.9654
• Monoisotopic Mass: 278.91760989
• SMILES: c12c(cc(cn1)Cl)cc(cc2C(Cl)Cl)Cl
• Canonical SMILES: Clc1cc2cc(Cl)cnc2c(c1)C(Cl)Cl
• InChI: InChI=1S/C10H5Cl4N/c11-6-1-5-2-7(12)4-15-9(5)8(3-6)10(13)14/h1-4,10H
• InChIKey: WODZEOBSBQWQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-8-(dichloromethyl)quinoline
• IUPAC Traditional name: 3,6-dichloro-8-(dichloromethyl)quinoline
• Synonyms: 3,6-Dichloro-8-(dichloromethyl)quinoline

Database IDs

• CAS Number: 84087-44-5
• PubChem SID: 162261188
• PubChem CID: 13090832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.594917
• LogD (pH = 7.4): 4.594932
• Log P: 4.594932
• Molar Refractivity: 64.5099 cm^3
• Polarizability: 26.226477 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 129-131°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D434100

Dichloroquinoline derivatives for use as herbicides.