4,5-dichloroquinoline

• ChemBase ID: 288098
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: Clc1cccc2c1c(Cl)ccn2
• Canonical SMILES: Clc1cccc2c1c(Cl)ccn2
• InChI: InChI=1S/C9H5Cl2N/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-5H
• InChIKey: SNZMBGPVGUVXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloroquinoline
• IUPAC Traditional name: 4,5-dichloro-quinoline
• Synonyms: 4,5-Dichloroquinoline

Database IDs

• CAS Number: 21617-18-5
• MDL Number: MFCD11858577
• PubChem SID: 180673629
• PubChem CID: 288541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3381662
• LogD (pH = 7.4): 3.3389795
• Log P: 3.3389897
• Molar Refractivity: 49.5889 cm^3
• Polarizability: 20.69338 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%