4-chloro-6-fluoro-2-methylquinoline

• ChemBase ID: 121728
• Molecular Formular: C10H7ClFN
• Molecular Mass: 195.6206832
• Monoisotopic Mass: 195.02510513
• SMILES: c12c(nc(cc1Cl)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)cc(n2)C
• InChI: InChI=1S/C10H7ClFN/c1-6-4-9(11)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3
• InChIKey: GMMVVJJBQBYMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2-methylquinoline
• IUPAC Traditional name: 4-chloro-6-fluoro-2-methylquinoline
• Synonyms: 4-chloro-6-fluoro-2-methylquinoline; 4-Chloro-6-fluoro-2-methylquinoline; 4-氯-6-氟-2-甲基喹啉

Database IDs

• CAS Number: 18529-01-6
• EC Number: 242-403-6
• MDL Number: MFCD00272332
• PubChem SID: 162216081
• PubChem CID: 87694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0068793
• LogD (pH = 7.4): 3.0089903
• Log P: 3.0090172
• Molar Refractivity: 49.592 cm^3
• Polarizability: 20.226309 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.49

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 98%