N-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 9223
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: c1(c(NC(=O)C)cccc1)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H8F3NO/c1-6(14)13-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3,(H,13,14)
• InChIKey: OXDTZGRSCDEKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: O-CF3 acetanilide
• Synonyms: 2'-(Trifluoromethyl)acetanilide; 2'-(Trifluoromethyl)acetanilide 98%; o-ACETAMINOBENZOTRIFLUORIDE; 2-Acetamidobenzotrifluoride; 2'-(Trifluoromethyl)acetanilide; N1-[2-(trifluoromethyl)phenyl]acetamide; 2'-(三氟甲基)乙酰苯胺

Database IDs

• CAS Number: 344-62-7
• EC Number: 206-453-2
• MDL Number: MFCD00013555
• Beilstein Number: 2106815
• PubChem SID: 160972530
• PubChem CID: 67655

CALCULATED PROPERTIES

• Acid pKa: 12.971421
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0888047
• LogD (pH = 7.4): 2.0888035
• Log P: 2.0888047
• Molar Refractivity: 46.8947 cm^3
• Polarizability: 16.427273 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95°C; 94-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AN3760000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%

DETAILS

MP Biomedicals - 05221553

MP Biomedicals Rare Chemical collection