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

• ChemBase ID: 94569
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: FC(c1c(c(cc(c1)[N+](=O)[O-])Cl)N)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4ClF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2
• InChIKey: MFJODFSUXHFZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400-67-9
• MDL Number: MFCD04972736
• PubChem SID: 162081223
• PubChem CID: 13784427

CALCULATED PROPERTIES

• Acid pKa: 15.375285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5661972
• LogD (pH = 7.4): 2.5661972
• Log P: 2.5661972
• Molar Refractivity: 48.8616 cm^3
• Polarizability: 16.844454 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant