2-fluoro-5-(trifluoromethoxy)benzamide

• ChemBase ID: 98631
• Molecular Formular: C8H5F4NO2
• Molecular Mass: 223.1244128
• Monoisotopic Mass: 223.02564129
• SMILES: NC(=O)c1c(ccc(c1)OC(F)(F)F)F
• Canonical SMILES: NC(=O)c1cc(ccc1F)OC(F)(F)F
• InChI: InChI=1S/C8H5F4NO2/c9-6-2-1-4(15-8(10,11)12)3-5(6)7(13)14/h1-3H,(H2,13,14)
• InChIKey: NYHOMJMCMKWNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethoxy)benzamide
• Synonyms: 2-Fluoro-5-(trifluoromethoxy)benzamide; 2-Fluoro-5-(trifluoromethoxy)benzamide; 2-氟-5-(三氟甲氧基)苯甲酰胺

Database IDs

• CAS Number: 886498-17-5
• MDL Number: MFCD04115896
• PubChem SID: 162105233
• PubChem CID: 3723587

CALCULATED PROPERTIES

• Acid pKa: 12.309361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3976996
• LogD (pH = 7.4): 2.3977044
• Log P: 2.3976996
• Molar Refractivity: 38.4231 cm^3
• Polarizability: 15.213952 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%