(2E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 39587
• Molecular Formular: C11H12FNO
• Molecular Mass: 193.2174832
• Monoisotopic Mass: 193.09029223
• SMILES: C(=C\N(C)C)/C(=O)c1ccc(cc1)F
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C11H12FNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+
• InChIKey: GTJNUCRUOWBWEW-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-(4-fluorophenyl)-2-propen-1-one; 3-Dimethylamino-1-(4-fluorophenyl)-2-propen-1-one

Database IDs

• CAS Number: 138716-20-8; 75175-77-8
• MDL Number: MFCD00111509
• PubChem SID: 161002894
• PubChem CID: 5374477

CALCULATED PROPERTIES

• Acid pKa: 17.455439
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0179226
• LogD (pH = 7.4): 2.017923
• Log P: 2.017923
• Molar Refractivity: 55.0294 cm^3
• Polarizability: 20.138773 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 97%