{[3-(trifluoromethyl)phenyl]methyl}hydrazine

• ChemBase ID: 63129
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: c1(cc(ccc1)CNN)C(F)(F)F
• Canonical SMILES: NNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7-3-1-2-6(4-7)5-13-12/h1-4,13H,5,12H2
• InChIKey: ZWJSVMVEQWKXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(trifluoromethyl)phenyl]methyl}hydrazine
• IUPAC Traditional name: {[3-(trifluoromethyl)phenyl]methyl}hydrazine
• Synonyms: 3-Trifluoromethylbenzylhydrazine; [3-(trifluoromethyl)benzyl]hydrazine hydrochloride; [3-(trifluoromethyl)benzyl]hydrazine

Database IDs

• CAS Number: 51421-34-2
• MDL Number: MFCD00052107; MFCD16661156
• PubChem SID: 162028868
• PubChem CID: 599698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6032853
• LogD (pH = 7.4): 1.7892367
• Log P: 1.7922074
• Molar Refractivity: 55.482 cm^3
• Polarizability: 16.132568 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.77876
• Hydrophobicity(logP): 1.587

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%
• Salt Data: HCl