4-chloro-2,8-bis(trifluoromethyl)quinoline

• ChemBase ID: 9519
• Molecular Formular: C11H4ClF6N
• Molecular Mass: 299.5995792
• Monoisotopic Mass: 298.99364613
• SMILES: c1c2c(nc(cc2Cl)C(F)(F)F)c(cc1)C(F)(F)F
• Canonical SMILES: Clc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4ClF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H
• InChIKey: ZSQOESPYYNJBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,8-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-2,8-bis(trifluoromethyl)quinoline
• Synonyms: 2,8-Bis(trifluoromethyl)-4-chloroquinoline; 2,8-Bis(trifluoromethyl)-4-chloroquinoline 97%; 4-chloro-2,8-di(trifluoromethyl)quinoline; 4-Chloro-2,8-bis-trifluoromethylquinoline; 4-Chloro-2,8-bis(trifluoromethyl)quinoline; 4-氯-2,8-双(三氟甲基)喹啉

Database IDs

• CAS Number: 83012-13-9
• EC Number: 280-132-5
• MDL Number: MFCD00075104
• PubChem SID: 24860490; 160972826
• PubChem CID: 2733247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8764925
• LogD (pH = 7.4): 4.8764925
• Log P: 4.8764925
• Molar Refractivity: 56.3595 cm^3
• Polarizability: 21.405128 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °C(lit.); 46-48°C
• Flash Point: 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H4ClF6N

DETAILS

Sigma Aldrich - 337633

Packaging
1 g in glass bottle