N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 6618
• Molecular Formular: C9H7F3N2O3
• Molecular Mass: 248.1586896
• Monoisotopic Mass: 248.04087675
• SMILES: c1c(cc(c(c1)NC(=O)C)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H7F3N2O3/c1-5(15)13-8-3-2-6(14(16)17)4-7(8)9(10,11)12/h2-4H,1H3,(H,13,15)
• InChIKey: RBEVUHKSMGYLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
• Synonyms: 4-Nitro-2-(trifluoromethyl)acetanilide; 4′-Nitro-2′-(trifluoromethyl)acetanilide; 4'-Nitro-2'-(trifluoromethyl)acetanilide 97%; 4'-Nitro-2'-(trifluoromethyl)acetanilide; 4′-硝基-2′-三氟甲基乙酰苯胺; 4'-硝基-2'-三氟甲基乙酰苯胺

Database IDs

• CAS Number: 395-68-6
• MDL Number: MFCD00052846
• PubChem SID: 160969925; 24882991
• PubChem CID: 540430

CALCULATED PROPERTIES

• Acid pKa: 12.191303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0287888
• LogD (pH = 7.4): 2.0287821
• Log P: 2.0287888
• Molar Refractivity: 53.2152 cm^3
• Polarizability: 18.571749 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C; 146-150 °C(lit.); 146-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7F3N2O3

DETAILS

Sigma Aldrich - 638935

Packaging
5 g in glass bottle