4,8-dichloroquinoline

• ChemBase ID: 151797
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: c1cc2c(ccnc2c(c1)Cl)Cl
• Canonical SMILES: Clc1cccc2c1nccc2Cl
• InChI: InChI=1S/C9H5Cl2N/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
• InChIKey: SDPCOMBBZFETLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dichloroquinoline
• IUPAC Traditional name: 4,8-dichloroquinoline
• Synonyms: 4,8-Dichloroquinoline; 4,8-二氯喹啉

Database IDs

• CAS Number: 21617-12-9
• EC Number: 244-480-1
• MDL Number: MFCD00024008
• PubChem SID: 162245943; 24880442
• PubChem CID: 88973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3388906
• LogD (pH = 7.4): 3.3389885
• Log P: 3.3389897
• Molar Refractivity: 49.5889 cm^3
• Polarizability: 20.699839 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C9H5Cl2N

DETAILS

Sigma Aldrich - 568392

Packaging
1 g in glass bottle