3-methyl-5-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 297015
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: Cc1cc(cc(c1)OC(F)(F)F)C(=O)Cl
• Canonical SMILES: Cc1cc(cc(c1)C(=O)Cl)OC(F)(F)F
• InChI: InChI=1S/C9H6ClF3O2/c1-5-2-6(8(10)14)4-7(3-5)15-9(11,12)13/h2-4H,1H3
• InChIKey: CCKDSMKGHHIBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09025371
• PubChem SID: 180682546
• PubChem CID: 46737538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.108691
• LogD (pH = 7.4): 4.108691
• Log P: 4.108691
• Molar Refractivity: 45.2842 cm^3
• Polarizability: 17.959202 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4706

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%