4-chloro-5,7-difluoroquinoline

• ChemBase ID: 98118
• Molecular Formular: C9H4ClF2N
• Molecular Mass: 199.5845664
• Monoisotopic Mass: 199.00003325
• SMILES: n1ccc(c2c(cc(cc12)F)F)Cl
• Canonical SMILES: Fc1cc(F)c2c(c1)nccc2Cl
• InChI: InChI=1S/C9H4ClF2N/c10-6-1-2-13-8-4-5(11)3-7(12)9(6)8/h1-4H
• InChIKey: ZJTFMBZVSQOTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,7-difluoroquinoline
• IUPAC Traditional name: 4-chloro-5,7-difluoroquinoline
• Synonyms: 4-Chloro-5,7-difluoroquinoline

Database IDs

• CAS Number: 874831-46-6
• PubChem SID: 162084581
• PubChem CID: 43531937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0196557
• LogD (pH = 7.4): 3.0203402
• Log P: 3.020349
• Molar Refractivity: 45.2169 cm^3
• Polarizability: 18.20049 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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