8-chloro-2-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 7482
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: c1cc(c2c(c1)c(cc(n2)C(F)(F)F)O)Cl
• Canonical SMILES: Clc1cccc2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
• InChIKey: SBVZSZNYPRWWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-(trifluoromethyl)quinolin-4-ol
• Synonyms: 8-Chloro-2-(trifluoromethyl)-4-quinolinol; 8-Chloro-4-hydroxy-2-(trifluoromethyl)quinoline; 8-Chloro-4-hydroxy-2-(trifluoromethyl)quinoline; 8-Chloro-4-hydroxy-2-(trifluoromethyl)quinoline 97%; 8-氯-4-羟基-2-三氟甲基喹啉

Database IDs

• CAS Number: 18706-22-4
• MDL Number: MFCD00276589
• PubChem SID: 160970789
• PubChem CID: 2736611

CALCULATED PROPERTIES

• Acid pKa: 9.553557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.695041
• LogD (pH = 7.4): 3.6920972
• Log P: 3.6950786
• Molar Refractivity: 52.3667 cm^3
• Polarizability: 20.591904 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C; 138-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%