4-(trifluoromethyl)benzohydrazide

• ChemBase ID: 99930
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: N(C(=O)c1ccc(cc1)C(F)(F)F)N
• Canonical SMILES: NNC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(14)13-12/h1-4H,12H2,(H,13,14)
• InChIKey: GKBDXTNCBPZMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: 4-(trifluoromethyl)benzohydrazide
• Synonyms: 4-(Trifluoromethyl)benzohydrazide; 4-(Trifluoromethyl)benzoic acid hydrazide 95%; alpha,alpha,alpha-Trifluoro-p-toluic acid hydrazide; α,α,α-Trifluoro-p-toluic acid hydrazide; 4-(Trifluoromethyl)benzhydrazide; 4-(Trifluoromethyl)benzohydrazide; 4-(TRIFLUOROMETHYL)BENZHYDRAZIDE; 4-(trifluoromethyl)benzene-1-carbohydrazide; α,α,α-三氟对甲苯甲酰肼; 4-(三氟甲基)苯甲酰肼

Database IDs

• CAS Number: 339-59-3
• MDL Number: MFCD00051703
• Beilstein Number: 1968848
• PubChem SID: 24878384; 162086176
• PubChem CID: 520662

CALCULATED PROPERTIES

• Acid pKa: 14.18651
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.40438
• LogD (pH = 7.4): 1.4052478
• Log P: 1.4052589
• Molar Refractivity: 45.5942 cm^3
• Polarizability: 15.8867445 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C(lit.); 116.5-118.5°C; 117-121°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3C6H4CONHNH2

DETAILS

Sigma Aldrich - 539171

Packaging
1 g in glass bottle