2-fluoro-5-(trifluoromethoxy)aniline

• ChemBase ID: 98633
• Molecular Formular: C7H5F4NO
• Molecular Mass: 195.1143128
• Monoisotopic Mass: 195.03072667
• SMILES: Nc1c(ccc(c1)OC(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1N)OC(F)(F)F
• InChI: InChI=1S/C7H5F4NO/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3H,12H2
• InChIKey: HQUWXEXDIIWBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethoxy)aniline
• Synonyms: 3-Amino-alpha,alpha,alpha,4-tetrafluoroanisole; 2-Fluoro-5-(trifluoromethoxy)aniline 99%; 2-Fluoro-5-(trifluoromethoxy)aniline; 2-氟-5-(三氟甲氧基)苯胺, JRD

Database IDs

• CAS Number: 116369-23-4
• MDL Number: MFCD09832254
• PubChem SID: 162085024
• PubChem CID: 14439308

CALCULATED PROPERTIES

• Acid pKa: 18.048223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7181022
• LogD (pH = 7.4): 2.718133
• Log P: 2.7181334
• Molar Refractivity: 34.0451 cm^3
• Polarizability: 13.399609 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-65°C/15mm
• Refractive Index: 1.4485

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/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: 9-26-36/37-60
• 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%