4-chloro-6-(trifluoromethyl)quinoline

• ChemBase ID: 7636
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: c1(ccc2c(c1)c(ccn2)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccnc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3N/c11-8-3-4-15-9-2-1-6(5-7(8)9)10(12,13)14/h1-5H
• InChIKey: FTNQANJWBFKPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-6-(trifluoromethyl)quinoline; 4-Chloro-6-(trifluoromethyl)quinoline 98%; 4-Chloro-6-(trifluoromethyl)quinoline; 4-氯-6-三氟甲基喹啉

Database IDs

• CAS Number: 49713-56-6
• MDL Number: MFCD00153106
• PubChem SID: 160970943
• PubChem CID: 2736711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6100676
• LogD (pH = 7.4): 3.612759
• Log P: 3.6127937
• Molar Refractivity: 50.7578 cm^3
• Polarizability: 19.885773 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%; 99%