5-chloro-2-(trifluoromethoxy)benzamide

• ChemBase ID: 296861
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: c1cc(c(cc1Cl)C(=O)N)OC(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N)OC(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H2,13,14)
• InChIKey: NRAWYPLVPCUXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethoxy)benzamide
• IUPAC Traditional name: 5-chloro-2-(trifluoromethoxy)benzamide
• Synonyms: 5-Chloro-2-(trifluoromethoxy)benzamide, JRD; 5-氯-2-(三氟甲氧基)苯甲酰胺, JRD

Database IDs

• MDL Number: MFCD11519356
• PubChem SID: 180682392
• PubChem CID: 57361681

CALCULATED PROPERTIES

• Acid pKa: 13.003747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8590422
• LogD (pH = 7.4): 2.8590434
• Log P: 2.8590424
• Molar Refractivity: 43.0115 cm^3
• Polarizability: 17.275316 Å^3
• Polar Surface Area: 52.32 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
• 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%