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

• ChemBase ID: 296217
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: C(c1cc(cc(c1)Cl)C(=O)C)(F)(F)F
• Canonical SMILES: Clc1cc(cc(c1)C(F)(F)F)C(=O)C
• InChI: InChI=1S/C9H6ClF3O/c1-5(14)6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,1H3
• InChIKey: HRGMIFUPRXVREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
• Synonyms: 3'-Chloro-5'-(trifluoromethyl)acetophenone; 3'-氯-5'-(三氟甲基)苯乙酮

Database IDs

• CAS Number: 886497-11-6
• MDL Number: MFCD04115856
• PubChem SID: 180681748
• PubChem CID: 3859062

CALCULATED PROPERTIES

• Acid pKa: 15.814974
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0127864
• LogD (pH = 7.4): 3.0127864
• Log P: 3.0127864
• Molar Refractivity: 47.2393 cm^3
• Polarizability: 17.2412 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4825

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%