1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 149569
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: COc1ccc(c(c1)OC)C(=O)C(F)(F)F
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-15-6-3-4-7(8(5-6)16-2)9(14)10(11,12)13/h3-5H,1-2H3
• InChIKey: SLMOFSKRLCGLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 2,2,2-Trifluoro-2′,4′-dimethoxyacetophenone; 2,2,2-三氟-2′,4′-二甲氧基苯乙酮

Database IDs

• CAS Number: 578-16-5
• MDL Number: MFCD00835330
• PubChem SID: 162243734; 24873764
• PubChem CID: 4102320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3478794
• LogD (pH = 7.4): 2.3478794
• Log P: 2.3478794
• Molar Refractivity: 50.3974 cm^3
• Polarizability: 18.595491 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: (CH3O)2C6H3COCF3

DETAILS

Sigma Aldrich - 514659

Packaging
1, 5 g in glass bottle