4-chloro-8-(trifluoromethyl)quinoline

• ChemBase ID: 7689
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: n1ccc(Cl)c2cccc(C(F)(F)F)c12
• Canonical SMILES: Clc1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C10H5ClF3N/c11-8-4-5-15-9-6(8)2-1-3-7(9)10(12,13)14/h1-5H
• InChIKey: LINGICLAECZKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-8-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-8-(trifluoromethyl)quinoline; 4-Chloro-8-(trifluoromethyl)quinoline 98%; 4-Chloro-8-(trifluoromethyl)quinoline; 4-氯-8-(三氟甲基)喹啉; 4-氯-8-三氟甲基喹啉

Database IDs

• CAS Number: 23779-97-7
• EC Number: 245-880-9
• MDL Number: MFCD00134578
• PubChem SID: 160970996; 24863886
• PubChem CID: 90262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.612646
• LogD (pH = 7.4): 3.6127918
• Log P: 3.6127937
• Molar Refractivity: 50.7578 cm^3
• Polarizability: 19.889153 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.); 80-82°C; 80-82°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H5ClF3N

DETAILS

Sigma Aldrich - 382264

Packaging
1 g in glass bottle