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

• ChemBase ID: 43522
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: c1(c(cc(c(c1)N)[N+](=O)[O-])Cl)C(F)(F)F
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4ClF3N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
• InChIKey: HLEWKRQSGSZHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 167415-22-7
• MDL Number: MFCD03094264
• PubChem SID: 162048285
• PubChem CID: 2737645

CALCULATED PROPERTIES

• Acid pKa: 14.973292
• 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: 16.844147 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%