1-[2,5-bis(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 296276
• Molecular Formular: C10H6F6O
• Molecular Mass: 256.1444592
• Monoisotopic Mass: 256.03228413
• SMILES: C(c1ccc(c(c1)C(=O)C)C(F)(F)F)(F)(F)F
• Canonical SMILES: CC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O/c1-5(17)7-4-6(9(11,12)13)2-3-8(7)10(14,15)16/h2-4H,1H3
• InChIKey: ZBIHDCGAPRWDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-bis(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,5-bis(trifluoromethyl)phenyl]ethanone
• Synonyms: 2',5'-Bis(trifluoromethyl)acetophenone; 2',5'-二(三氟甲基)苯乙酮

Database IDs

• CAS Number: 545410-47-7
• MDL Number: MFCD04116044
• PubChem SID: 180681807
• PubChem CID: 3751362

CALCULATED PROPERTIES

• Acid pKa: 15.43474
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2865903
• LogD (pH = 7.4): 3.2865903
• Log P: 3.2865903
• Molar Refractivity: 48.4082 cm^3
• Polarizability: 16.892181 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4200

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%