4-(trifluoroacetohydrazido)benzoic acid

• ChemBase ID: 25259
• Molecular Formular: C9H7F3N2O3
• Molecular Mass: 248.1586896
• Monoisotopic Mass: 248.04087675
• SMILES: C(=O)(C(F)(F)F)NNc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C(F)(F)F)NNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H7F3N2O3/c10-9(11,12)8(17)14-13-6-3-1-5(2-4-6)7(15)16/h1-4,13H,(H,14,17)(H,15,16)
• InChIKey: PKQXKODPYNMWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetohydrazido)benzoic acid
• IUPAC Traditional name: 4-(trifluoroacetohydrazido)benzoic acid
• Synonyms: 4-[2-(Trifluoroacetyl)hydrazino]benzoic acid

Database IDs

• MDL Number: MFCD08457310
• PubChem SID: 160988566
• PubChem CID: 17604950

CALCULATED PROPERTIES

• Acid pKa: 4.638146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.94475347
• LogD (pH = 7.4): -0.85269135
• Log P: 1.8618263
• Molar Refractivity: 52.4129 cm^3
• Polarizability: 18.396719 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false