1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 11884
• Molecular Formular: C9H6ClF3O
• Molecular Mass: 222.5915496
• Monoisotopic Mass: 222.00592715
• SMILES: c1c(c(cc(c1)C(=O)C)C(F)(F)F)Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C9H6ClF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3
• InChIKey: UYNMUXTXDHJBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 4'-Chloro-3'-(trifluoromethyl)acetophenone; 5-Acetyl-2-chlorobenzotrifluoride; 1-[4-Chloro-3-(trifluoromethyl)phenyl]ethan-1-one; 4'-Chloro-3'-(trifluoromethyl)acetophenone; 1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one; 4'-氯-3-三氟甲基苯乙酮

Database IDs

• CAS Number: 129825-11-2
• MDL Number: MFCD03094146
• PubChem SID: 160975191
• PubChem CID: 2773851

CALCULATED PROPERTIES

• Acid pKa: 15.951228
• 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: 17.25436 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 61 - 63°C; 61-63°C
• Flash Point: 97°C
• Hydrophobicity(logP): 3.136

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 98%; 99%