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

• ChemBase ID: 138607
• Molecular Formular: C11H4BrF6N
• Molecular Mass: 344.0505792
• Monoisotopic Mass: 342.94313045
• SMILES: c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)Br
• Canonical SMILES: Brc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4BrF6N/c12-7-4-8(11(16,17)18)19-9-5(7)2-1-3-6(9)10(13,14)15/h1-4H
• InChIKey: DXALAFAFIXJDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,8-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-bromo-2,8-bis(trifluoromethyl)quinoline
• Synonyms: 4-Bromo-2,8-bis(trifluoromethyl)quinoline; 4-Bromo-2,8-bis(trifluoromethyl)quinoline; 4-溴-2,8-双(三氟甲基)喹啉

Database IDs

• CAS Number: 35853-45-3
• MDL Number: MFCD00075340
• PubChem SID: 24861371; 162232860
• PubChem CID: 4071242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0412
• LogD (pH = 7.4): 5.0412
• Log P: 5.0412
• Molar Refractivity: 59.1775 cm^3
• Polarizability: 22.581705 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H4BrF6N