[3,5-bis(trifluoromethyl)phenyl]hydrazine hydrochloride

• ChemBase ID: 9511
• Molecular Formular: C8H7ClF6N2
• Molecular Mass: 280.5979992
• Monoisotopic Mass: 280.02019523
• SMILES: c1(cc(cc(c1)NN)C(F)(F)F)C(F)(F)F.Cl
• Canonical SMILES: NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C8H6F6N2.ClH/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)16-15;/h1-3,16H,15H2;1H
• InChIKey: OPIOKSFIERNABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl]hydrazine hydrochloride
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl]hydrazine hydrochloride
• Synonyms: 3,5-Bis(trifluoromethyl)phenylhydrazine hydrochloride; 3,5-Ditrifluoromethylphenylhydrazine hydrochloride; (3,5-bis(trifluoromethyl)phenyl)hydrazine hydrochloride

Database IDs

• CAS Number: 886-35-1; 502496-23-3
• MDL Number: MFCD03094165
• PubChem SID: 160972818
• PubChem CID: 12494556

CALCULATED PROPERTIES

• Acid pKa: 19.875715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9732144
• LogD (pH = 7.4): 3.1183815
• Log P: 3.1205854
• Molar Refractivity: 47.7121 cm^3
• Polarizability: 15.758318 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83°C

Safety Information

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

Product Information

• Purity: 98%
• Salt Data: HCl