2-[3-(trifluoromethyl)phenoxy]acetohydrazide

• ChemBase ID: 27166
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: C(c1cc(OCC(=O)NN)ccc1)(F)(F)F
• Canonical SMILES: NNC(=O)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)6-2-1-3-7(4-6)16-5-8(15)14-13/h1-4H,5,13H2,(H,14,15)
• InChIKey: CVXTVRVYODCHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxy]acetohydrazide
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]acetohydrazide; (3-Trifluoromethyl-phenoxy)-acetic acid hydrazide

Database IDs

• CAS Number: 307557-56-8
• MDL Number: MFCD03147377
• PubChem SID: 160990473
• PubChem CID: 3757147

CALCULATED PROPERTIES

• Acid pKa: 10.644628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0665462
• LogD (pH = 7.4): 1.0672629
• Log P: 1.067988
• Molar Refractivity: 50.8858 cm^3
• Polarizability: 18.640923 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%