4-chloro-2-nitro-6-(trifluoromethyl)aniline

• ChemBase ID: 98216
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: FC(c1c(c(cc(c1)Cl)[N+](=O)[O-])N)(F)F
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4ClF3N2O2/c8-3-1-4(7(9,10)11)6(12)5(2-3)13(14)15/h1-2H,12H2
• InChIKey: SOMIWUJTMQGXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-2-nitro-6-(trifluoromethyl)aniline
• Synonyms: 2-Amino-5-chloro-3-nitrobenzotrifluoride 98%

Database IDs

• CAS Number: 62924-50-9
• MDL Number: MFCD03094262
• PubChem SID: 162084668
• PubChem CID: 2737644

CALCULATED PROPERTIES

• Acid pKa: 13.698055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2161973
• LogD (pH = 7.4): 3.216197
• Log P: 3.2161973
• Molar Refractivity: 48.8616 cm^3
• Polarizability: 16.833559 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant