4-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzamide

• ChemBase ID: 297386
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(c1cc(cc(c1CO)C)C(=O)N)(F)(F)F
• Canonical SMILES: OCc1c(C)cc(cc1C(F)(F)F)C(=O)N
• InChI: InChI=1S/C10H10F3NO2/c1-5-2-6(9(14)16)3-8(7(5)4-15)10(11,12)13/h2-3,15H,4H2,1H3,(H2,14,16)
• InChIKey: TWFKMNNQBCLPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzamide
• Synonyms: 4-Methoxy-3-methyl-5-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD22682823
• PubChem SID: 180682917
• PubChem CID: 73995214

CALCULATED PROPERTIES

• Acid pKa: 14.008996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4478056
• LogD (pH = 7.4): 1.4478062
• Log P: 1.4478062
• Molar Refractivity: 52.9672 cm^3
• Polarizability: 18.689396 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%