[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]hydrazine

• ChemBase ID: 99133
• Molecular Formular: C7H5ClF3N3O2
• Molecular Mass: 255.5817096
• Monoisotopic Mass: 255.00223876
• SMILES: N(c1c(cc(c(c1)Cl)C(F)(F)F)[N+](=O)[O-])N
• Canonical SMILES: NNc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N3O2/c8-4-2-5(13-12)6(14(15)16)1-3(4)7(9,10)11/h1-2,13H,12H2
• InChIKey: QNRHMRNOEVKULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-nitro-4-(trifluoromethyl)phenyl]hydrazine
• IUPAC Traditional name: [5-chloro-2-nitro-4-(trifluoromethyl)phenyl]hydrazine
• Synonyms: 5-Chloro-2-nitro-4-(trifluoromethyl)phenylhydrazine

Database IDs

• CAS Number: 306935-07-9
• MDL Number: MFCD00119559
• PubChem SID: 162085427
• PubChem CID: 3814870

CALCULATED PROPERTIES

• Acid pKa: 13.486358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3818047
• LogD (pH = 7.4): 3.4328413
• Log P: 3.4367657
• Molar Refractivity: 53.8679 cm^3
• Polarizability: 18.268091 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Irritant