2-[3-(trifluoromethyl)phenyl]acetohydrazide

• ChemBase ID: 53470
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: C(c1cc(CC(=O)NN)ccc1)(F)(F)F
• Canonical SMILES: NNC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-2-6(4-7)5-8(15)14-13/h1-4H,5,13H2,(H,14,15)
• InChIKey: JNALJBUPABHFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]acetohydrazide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]acetohydrazide
• Synonyms: 2-[3-(Trifluoromethyl)phenyl]acetohydrazide

Database IDs

• MDL Number: MFCD11643284
• PubChem SID: 162058233
• PubChem CID: 43236551

CALCULATED PROPERTIES

• Acid pKa: 11.146188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3836483
• LogD (pH = 7.4): 1.3853308
• Log P: 1.3854243
• Molar Refractivity: 49.6456 cm^3
• Polarizability: 17.864727 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%