[2-bromo-5-(trifluoromethyl)phenyl]hydrazine hydrochloride

• ChemBase ID: 99458
• Molecular Formular: C7H7BrClF3N2
• Molecular Mass: 291.4960896
• Monoisotopic Mass: 289.94332257
• SMILES: N(c1c(ccc(c1)C(F)(F)F)Br)N.Cl
• Canonical SMILES: NNc1cc(ccc1Br)C(F)(F)F.Cl
• InChI: InChI=1S/C7H6BrF3N2.ClH/c8-5-2-1-4(7(9,10)11)3-6(5)13-12;/h1-3,13H,12H2;1H
• InChIKey: QAEDGRVAFKSCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-5-(trifluoromethyl)phenyl]hydrazine hydrochloride
• IUPAC Traditional name: [2-bromo-5-(trifluoromethyl)phenyl]hydrazine hydrochloride
• Synonyms: 2-Bromo-5-(trifluoromethyl)phenylhydrazine hydrochloride

Database IDs

• CAS Number: 529512-78-5
• MDL Number: MFCD03094412
• PubChem SID: 162085723
• PubChem CID: 2773418

CALCULATED PROPERTIES

• Acid pKa: 18.201443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8881447
• LogD (pH = 7.4): 3.009697
• Log P: 3.0114896
• Molar Refractivity: 49.3612 cm^3
• Polarizability: 17.24779 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%