3-nitro-4-(trifluoromethoxy)aniline

• ChemBase ID: 11790
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: c1c(c(cc(c1)N)[N+](=O)[O-])OC(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])OC(F)(F)F
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)15-6-2-1-4(11)3-5(6)12(13)14/h1-3H,11H2
• InChIKey: QXIKEFNBFUHDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 3-nitro-4-(trifluoromethoxy)aniline
• Synonyms: 3-Nitro-4-(trifluoromethoxy)aniline; 5-Amino-2-(trifluoromethoxy)nitrobenzene; 4-Amino-2-nitro-alpha,alpha,alpha-trifluoroanisole; 3-Nitro-4-(trifluoromethoxy)aniline 98%

Database IDs

• CAS Number: 2822-50-6
• MDL Number: MFCD03840207
• PubChem SID: 160975097
• PubChem CID: 613694

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5151103
• LogD (pH = 7.4): 2.5154119
• Log P: 2.5154157
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.635716 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%