3-fluoro-4-(trifluoromethoxy)aniline

• ChemBase ID: 98428
• Molecular Formular: C7H5F4NO
• Molecular Mass: 195.1143128
• Monoisotopic Mass: 195.03072667
• SMILES: Nc1cc(c(cc1)OC(F)(F)F)F
• Canonical SMILES: Nc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C7H5F4NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
• InChIKey: NDCPAIUBKAIJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethoxy)aniline
• Synonyms: 4-Amino-alpha,alpha,alpha,2-tetrafluoroanisole; 3-Fluoro-4-(trifluoromethoxy)aniline 99%; 3-Fluoro-4-(trifluoromethoxy)aniline, JRD; 3-氟-4- (三氟甲氧基)苯胺, JRD

Database IDs

• CAS Number: 1017779-69-9
• MDL Number: MFCD09832383
• PubChem SID: 162084860
• PubChem CID: 19436618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7158487
• LogD (pH = 7.4): 2.7181046
• Log P: 2.7181334
• Molar Refractivity: 34.0451 cm^3
• Polarizability: 13.398077 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310

Product Information

• Purity: 97%