2,4-dichloroquinoline

• ChemBase ID: 87981
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: n1c(cc(c2c1cccc2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C9H5Cl2N/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: QNBJYUUUYZVIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloroquinoline
• IUPAC Traditional name: 2,4-dichloroquinoline
• Synonyms: 2,4-Dichloroquinoline; 2,4-Dichloroquinoline 98%

Database IDs

• CAS Number: 703-61-7
• MDL Number: MFCD00023939
• PubChem SID: 162075021
• PubChem CID: 607503

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: 20.743242 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%