2,6-dichloroquinoline

• ChemBase ID: 52811
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: c1(ccc2c(c1)ccc(n2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)Cl
• InChI: InChI=1S/C9H5Cl2N/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H
• InChIKey: LPDFGLZUUCLXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloroquinoline
• IUPAC Traditional name: 2,6-dichloroquinoline
• Synonyms: 2,6-Dichloroquinoline; 2,6-Dichloroquinoline; 2,6-二氯喹啉

Database IDs

• CAS Number: 1810-72-6
• MDL Number: MFCD03427194
• PubChem SID: 162057574; 24879698
• PubChem CID: 607502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5591664
• LogD (pH = 7.4): 3.559167
• Log P: 3.559167
• Molar Refractivity: 50.6502 cm^3
• Polarizability: 20.725527 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H5Cl2N

DETAILS

Sigma Aldrich - 557803

Packaging
1, 5 g in glass bottle