[4-chloro-2-(trifluoromethyl)phenyl]hydrazine hydrochloride

• ChemBase ID: 94992
• Molecular Formular: C7H7Cl2F3N2
• Molecular Mass: 247.0450896
• Monoisotopic Mass: 245.99383825
• SMILES: N(c1c(cc(cc1)Cl)C(F)(F)F)N.Cl
• Canonical SMILES: NNc1ccc(cc1C(F)(F)F)Cl.Cl
• InChI: InChI=1S/C7H6ClF3N2.ClH/c8-4-1-2-6(13-12)5(3-4)7(9,10)11;/h1-3,13H,12H2;1H
• InChIKey: JAMOEYAUPWJGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728585
• PubChem SID: 162081643
• PubChem CID: 25067372

CALCULATED PROPERTIES

• Acid pKa: 17.847776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.725512
• LogD (pH = 7.4): 2.8449924
• Log P: 2.8467815
• Molar Refractivity: 46.5432 cm^3
• Polarizability: 16.074759 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant