4-chloro-5,8-difluoroquinoline

• ChemBase ID: 98119
• Molecular Formular: C9H4ClF2N
• Molecular Mass: 199.5845664
• Monoisotopic Mass: 199.00003325
• SMILES: n1ccc(c2c(ccc(c12)F)F)Cl
• Canonical SMILES: Fc1ccc(c2c1c(Cl)ccn2)F
• InChI: InChI=1S/C9H4ClF2N/c10-5-3-4-13-9-7(12)2-1-6(11)8(5)9/h1-4H
• InChIKey: DZFRUXKPHJQFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,8-difluoroquinoline
• IUPAC Traditional name: 4-chloro-5,8-difluoroquinoline
• Synonyms: 4-Chloro-5,8-difluoroquinoline

Database IDs

• CAS Number: 874781-04-1
• MDL Number: MFCD03407958
• PubChem SID: 162084582
• PubChem CID: 43531965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0203443
• LogD (pH = 7.4): 3.020349
• Log P: 3.020349
• Molar Refractivity: 45.2169 cm^3
• Polarizability: 18.206034 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.142

Safety Information

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

Product Information

• Purity: 95%