8-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 9248
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: n1ccc(O)c2cccc(C(F)(F)F)c12
• Canonical SMILES: Oc1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)7-3-1-2-6-8(15)4-5-14-9(6)7/h1-5H,(H,14,15)
• InChIKey: UDRWADJLLWWJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 8-(trifluoromethyl)quinolin-4-ol
• Synonyms: 4-Hydroxy-8-(trifluoromethyl)quinoline; 8-(Trifluoromethyl)-4-quinolinol; 8-(Trifluoromethyl)-4-quinolinol; 4-Hydroxy-8-(trifluoromethyl)quinoline; 8-Trifluoromethyl-4-quinolinol; 8-(三氟甲基)-4-喹啉醇; 4-羟基-8-三氟甲基喹啉

Database IDs

• CAS Number: 23779-96-6
• EC Number: 245-879-3
• MDL Number: MFCD00134577
• PubChem SID: 160972555; 24863884
• PubChem CID: 90261

CALCULATED PROPERTIES

• Acid pKa: 10.427824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.705102
• LogD (pH = 7.4): 2.7047827
• Log P: 2.7051837
• Molar Refractivity: 47.9339 cm^3
• Polarizability: 18.596903 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174°C; 174-176 °C(lit.); 174-176°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; 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%; 98%
• Empirical Formula (Hill Notation): C10H6F3NO

DETAILS

Sigma Aldrich - 382256

Packaging
1 g in glass bottle