3-methyl-5-(trifluoromethoxy)benzamide

• ChemBase ID: 296698
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: Cc1cc(cc(c1)OC(F)(F)F)C(=O)N
• Canonical SMILES: Cc1cc(cc(c1)C(=O)N)OC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-5-2-6(8(13)14)4-7(3-5)15-9(10,11)12/h2-4H,1H3,(H2,13,14)
• InChIKey: QKDMEDIWAQNUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 3-methyl-5-(trifluoromethoxy)benzamide
• Synonyms: 3-Methyl-5-(trifluoromethoxy)benzamide; 3-甲基-5-(三氟甲氧基)苯甲酰胺, JRD

Database IDs

• MDL Number: MFCD09025372
• PubChem SID: 180682229
• PubChem CID: 46737539

CALCULATED PROPERTIES

• Acid pKa: 14.109833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7684186
• LogD (pH = 7.4): 2.7684193
• Log P: 2.768419
• Molar Refractivity: 43.2479 cm^3
• Polarizability: 16.97599 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%