2-(trifluoromethyl)benzohydrazide

• ChemBase ID: 9255
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1(c(cccc1)C(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)6-4-2-1-3-5(6)7(14)13-12/h1-4H,12H2,(H,13,14)
• InChIKey: NTWTYYSQPAYEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: 2-(trifluoromethyl)benzohydrazide
• Synonyms: 2-(Trifluoromethyl)benzoic acid hydrazide; 2-(Trifluoromethyl)benzoic acid hydrazide 95%; 2-(TrifluoroMethyl)benzohydrazide

Database IDs

• CAS Number: 344-95-6
• MDL Number: MFCD00221473
• PubChem SID: 160972562
• PubChem CID: 2777415

CALCULATED PROPERTIES

• Acid pKa: 13.607356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4045082
• LogD (pH = 7.4): 1.4052492
• Log P: 1.4052589
• Molar Refractivity: 45.5942 cm^3
• Polarizability: 15.887916 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%