5-chloro-2-nitro-4-(trifluoromethoxy)aniline

• ChemBase ID: 95049
• Molecular Formular: C7H4ClF3N2O3
• Molecular Mass: 256.5664696
• Monoisotopic Mass: 255.98625434
• SMILES: Nc1c(cc(c(c1)Cl)OC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(N)c(cc1OC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2
• InChIKey: NFVAJIPVDHPZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914637-23-3
• MDL Number: MFCD04972735
• PubChem SID: 162081700
• PubChem CID: 26596607

CALCULATED PROPERTIES

• Acid pKa: 15.231824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7694595
• LogD (pH = 7.4): 3.7694602
• Log P: 3.7694602
• Molar Refractivity: 44.954 cm^3
• Polarizability: 17.675564 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%