1-[3-chloro-5-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 97987
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: O(c1cc(cc(c1)C(=O)C)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cc(c1)C(=O)C)OC(F)(F)F
• InChI: InChI=1S/C9H6ClF3O2/c1-5(14)6-2-7(10)4-8(3-6)15-9(11,12)13/h2-4H,1H3
• InChIKey: JIZQMRMVMMKCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 3'-Chloro-5'-(trifluoromethoxy)acetophenone; 1-[3-Chloro-5-(trifluoromethoxy)phenyl]ethan-1-one; 3-Acetyl-5-chloro-alpha,alpha,alpha-trifluoroanisole; 3'-Chloro-5'-(trifluoromethoxy)acetophenone; 3'-氯-5'-(三氟甲氧基)苯乙酮

Database IDs

• CAS Number: 886503-42-0
• MDL Number: MFCD06660315
• PubChem SID: 162084462
• PubChem CID: 17750741

CALCULATED PROPERTIES

• Acid pKa: 15.765346
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5660496
• LogD (pH = 7.4): 3.5660496
• Log P: 3.5660496
• Molar Refractivity: 44.3359 cm^3
• Polarizability: 18.041563 Å^3
• Polar Surface Area: 26.3 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%