N,N,N-trimethyl-3-(trifluoromethyl)anilinium oxidanide

• ChemBase ID: 9262
• Molecular Formular: C10H14F3NO
• Molecular Mass: 221.2194696
• Monoisotopic Mass: 221.10274873
• SMILES: c1cc(cc(c1)[N+](C)(C)C)C(F)(F)F.[OH-]
• Canonical SMILES: FC(c1cccc(c1)[N+](C)(C)C)(F)F.[OH-]
• InChI: InChI=1S/C10H13F3N.H2O/c1-14(2,3)9-6-4-5-8(7-9)10(11,12)13;/h4-7H,1-3H3;1H2/q+1;/p-1
• InChIKey: BFPOZPZYPNVMHU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethyl-3-(trifluoromethyl)anilinium oxidanide; N,N,N-trimethyl-3-(trifluoromethyl)anilinium hydroxide
• IUPAC Traditional name: N,N,N-trimethyl-3-(trifluoromethyl)anilinium oxidanide; N,N,N-trimethyl-3-(trifluoromethyl)anilinium hydroxide
• Synonyms: 3-(Trifluoromethyl)phenyltrimethylammonium hydroxide (5% in Methanol); 3-(Trifluoromethyl)phenyltrimethylammonium hydroxide; 3-(三氟甲基)苯基三甲基氢氧化铵

Database IDs

• CAS Number: 68254-41-1
• EC Number: 200-659-6
• MDL Number: MFCD00059473
• PubChem SID: 160972569
• PubChem CID: 2760772

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.0892015
• LogD (pH = 7.4): -1.0892015
• Log P: -1.0892015
• Molar Refractivity: 61.653 cm^3
• Polarizability: 18.341375 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• Storage Warning: IRRITANT, TOXIC, FLAMMABLE
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: UN2924
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-23/24/25-34-39/23/24/25
• Safety Statements: 7-16-20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Hazard statements: H224-H300-H310-H330-H370-H314-H318
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A

Product Information

• Purity: 5% w/v in methanol