7-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 9247
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1(O)c2c(cc(cc2)C(F)(F)F)ncc1
• Canonical SMILES: Oc1ccnc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
• InChIKey: OWPLFJSQLPTCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 7-(trifluoromethyl)quinolin-4-ol
• Synonyms: 7-(Trifluoromethyl)-4-quinolinol; 4-Hydroxy-7-(trifluoromethyl)quinoline 98%; 7-(Trifluoromethyl)-4-quinolinol; 4-Hydroxy-7-(trifluoromethyl)quinoline; 7-(三氟甲基)-4-羟基喹啉; 4-羟基-7-三氟甲基喹啉

Database IDs

• CAS Number: 322-97-4
• EC Number: 206-298-0
• MDL Number: MFCD00006779
• PubChem SID: 160972554; 24851099
• PubChem CID: 67582

CALCULATED PROPERTIES

• Acid pKa: 10.567934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7049508
• LogD (pH = 7.4): 2.7048907
• Log P: 2.7051837
• Molar Refractivity: 47.9339 cm^3
• Polarizability: 18.593641 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-269 °C(lit.); 266-269°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 96%; 98%
• Empirical Formula (Hill Notation): C10H6F3NO

DETAILS

Sigma Aldrich - 184217

Packaging
10 g in poly bottle