4,6-dichloroquinoline

• ChemBase ID: 89693
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: n1ccc(c2cc(ccc12)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)ccn2
• InChI: InChI=1S/C9H5Cl2N/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
• InChIKey: JZGUMSTXLPEMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloroquinoline
• IUPAC Traditional name: 4,6-dichloroquinoline
• Synonyms: 4,6-dichloroquinoline; 4,6-Dichloroquinoline 98%; 4,6-Dichloroquinoline

Database IDs

• CAS Number: 4203-18-3
• MDL Number: MFCD00156141
• PubChem SID: 162076556
• PubChem CID: 936075

CALCULATED PROPERTIES

• Molar Refractivity: 49.5889 cm^3
• Polarizability: 20.67439 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3385668
• LogD (pH = 7.4): 3.3389845
• Log P: 3.3389897

PROPERTIES

Physical Property

• Melting Point: 104-106°C
• Hydrophobicity(logP): 3.561

Safety Information

• Storage Warning: Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%