3,5-bis(trifluoromethyl)benzohydrazide

• ChemBase ID: 9527
• Molecular Formular: C9H6F6N2O
• Molecular Mass: 272.1471592
• Monoisotopic Mass: 272.03843214
• SMILES: FC(F)(F)c1cc(C(F)(F)F)cc(c1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6N2O/c10-8(11,12)5-1-4(7(18)17-16)2-6(3-5)9(13,14)15/h1-3H,16H2,(H,17,18)
• InChIKey: GBBRFBSFWKFTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzohydrazide
• Synonyms: 3,5-Bis(trifluoromethyl)benzhydrazide; 3,5-Bis(trifluoromethyl)benzoic acid hydrazide 98%; 3,5-Bis(trifluoromethyl)benzhydrazide; 3,5-双(三氟甲基)苯酰肼

Database IDs

• CAS Number: 26107-82-4
• EC Number: 247-462-1
• MDL Number: MFCD00051848
• Beilstein Number: 2596448
• PubChem SID: 160972834
• PubChem CID: 100265

CALCULATED PROPERTIES

• Acid pKa: 13.610552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.282298
• LogD (pH = 7.4): 2.283097
• Log P: 2.2831073
• Molar Refractivity: 51.5679 cm^3
• Polarizability: 17.576097 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C; 132-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%