7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 21458
• Molecular Formular: C10H10F3N
• Molecular Mass: 201.1883096
• Monoisotopic Mass: 201.07653399
• SMILES: c1(ccc2c(c1)NCCC2)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)NCCC2)(F)F
• InChI: InChI=1S/C10H10F3N/c11-10(12,13)8-4-3-7-2-1-5-14-9(7)6-8/h3-4,6,14H,1-2,5H2
• InChIKey: RGZZKZNESVFQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 7-(Trifluoromethyl)-1,2,3,4-tetrahydroquinoline; 1,2,3,4-Tetrahydro-7-(trifluoromethyl)quinoline; 1,2,3,4-Tetrahydro-7-(trifluoromethyl)quinoline; 7-(Trifluoromethyl)-1,2,3,4-tetrahydroquinoline; 7-三氟甲基-1,2,3,4-四羟基喹啉

Database IDs

• CAS Number: 450-62-4
• EC Number: 000-000-0
• MDL Number: MFCD00079784
• Beilstein Number: 153990
• PubChem SID: 160984765
• PubChem CID: 2781139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7738054
• LogD (pH = 7.4): 2.8078773
• Log P: 2.8083296
• Molar Refractivity: 50.1361 cm^3
• Polarizability: 17.293608 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C; 30-34°C; 30-34°C
• Boiling Point: 135-140°C/22mm; 135-140°C/22mm
• Hydrophobicity(logP): 3.597

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 97%