N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 9220
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: C(=O)(Nc1cccc(c1)C(F)(F)F)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14)
• InChIKey: HNIPNANLYHXYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: M-(trifluorome)acetanilide
• Synonyms: 3'-(Trifluoromethyl)acetanilide; 3'-(Trifluoromethyl)acetanilide 98%; α,α,α-Trifluoro-m-acetotoluidide; 3-Acetamidobenzotrifluoride; 3-Acetamidobenzotrifluoride; 3'-(Trifluoromethyl)acetanilide; m-ACETAMINOBENZOTRIFLUORIDE; 3-(三氟甲基)乙酰苯胺; 3-乙酰氨基三氟甲苯; 3'-(三氟甲基)乙酰苯胺

Database IDs

• CAS Number: 351-36-0
• EC Number: 206-512-2
• MDL Number: MFCD00000383
• Beilstein Number: 2213222
• PubChem SID: 160972527
• PubChem CID: 9595

CALCULATED PROPERTIES

• Acid pKa: 14.099768
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0888047
• LogD (pH = 7.4): 2.0888045
• Log P: 2.0888047
• Molar Refractivity: 46.8947 cm^3
• Polarizability: 16.426617 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106 °C(lit.); 103-106°C; 103-106°C; 104°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AN3740000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: CH3CONHC6H4CF3

DETAILS

MP Biomedicals - 05207584

MP Biomedicals Rare Chemical collection