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

• ChemBase ID: 68739
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: c1(c(cc(c(c1)Cl)C(F)(F)F)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N)Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O2/c8-4-2-5(12)6(13(14)15)1-3(4)7(9,10)11/h1-2H,12H2
• InChIKey: AAMCWLIPRMIPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 5-chloro-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-2-chloro-5-nitrobenzotrifluoride 97%; 5-chloro-2-nitro-4-(trifluoromethyl)aniline; 5-Chloro-2-nitro-4-(trifluoromethyl)benzenamine

Database IDs

• CAS Number: 35375-74-7
• MDL Number: MFCD01312277
• PubChem SID: 162034469
• PubChem CID: 2773813

CALCULATED PROPERTIES

• Acid pKa: 14.912967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2161973
• LogD (pH = 7.4): 3.2161973
• Log P: 3.2161973
• Molar Refractivity: 47.8574 cm^3
• Polarizability: 16.854479 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%