1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 149853
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: CN(C)c1ccc(cc1)C(=O)C(F)(F)F
• Canonical SMILES: CN(c1ccc(cc1)C(=O)C(F)(F)F)C
• InChI: InChI=1S/C10H10F3NO/c1-14(2)8-5-3-7(4-6-8)9(15)10(11,12)13/h3-6H,1-2H3
• InChIKey: NDKSWWUQHXZADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanone
• Synonyms: 4′-(Dimethylamino)-2,2,2-trifluoroacetophenone; 4′-(二甲基氨基)-2,2,2-三氟苯乙酮

Database IDs

• CAS Number: 2396-05-6
• MDL Number: MFCD00099468
• PubChem SID: 162244015; 24873765
• PubChem CID: 2825048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7704282
• LogD (pH = 7.4): 2.7712553
• Log P: 2.7712657
• Molar Refractivity: 51.8996 cm^3
• Polarizability: 18.227938 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)2NC6H4COCF3

DETAILS

Sigma Aldrich - 514667

Packaging
1 g in glass bottle