2,8-bis(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 10247
• Molecular Formular: C11H5F6NO
• Molecular Mass: 281.1539192
• Monoisotopic Mass: 281.02753311
• SMILES: c1cc(c2c(c1)c(cc(n2)C(F)(F)F)O)C(F)(F)F
• Canonical SMILES: Oc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19)
• InChIKey: JIWHKBAFGFPZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-bis(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 2,8-bis(trifluoromethyl)quinolin-4-ol
• Synonyms: 2,8-Bis(trifluoromethyl)-4-hydroxyquinoline 97%; 2,8-Bis(trifluoromethyl)-4-quinolinol; 2,8-Bis(trifluoromethyl)quinolin-4-ol; 2,8-Bis(trifluoromethyl)-4-hydroxyquinoline; 2,8-Bis(trifluoromethyl)-4-hydroxyquinoline; 2,8-双(三氟甲基)-4-羟基喹啉

Database IDs

• CAS Number: 35853-41-9
• EC Number: 252-762-0
• MDL Number: MFCD00075091
• PubChem SID: 160973554
• PubChem CID: 736140

CALCULATED PROPERTIES

• Acid pKa: 9.473768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.968837
• LogD (pH = 7.4): 3.9653032
• Log P: 3.9688823
• Molar Refractivity: 53.5356 cm^3
• Polarizability: 20.113733 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-133°C; 129-135°C; 130-134 °C(lit.)

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; 26-37/39
• 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%; 99%
• Empirical Formula (Hill Notation): C11H5F6NO