(2E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one

• ChemBase ID: 42112
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1ccc(cc1)Br
• Canonical SMILES: CN(/C(=C/C(=O)c1ccc(cc1)Br)/C)C
• InChI: InChI=1S/C12H14BrNO/c1-9(14(2)3)8-12(15)10-4-6-11(13)7-5-10/h4-8H,1-3H3/b9-8+
• InChIKey: HATXBOWGZXQCMO-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one
• Synonyms: 1-(4-Bromophenyl)-3-(dimethylamino)-2-buten-1-one

Database IDs

• MDL Number: MFCD08056661
• PubChem SID: 162046875
• PubChem CID: 10587932

CALCULATED PROPERTIES

• Acid pKa: 17.580147
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7687408
• LogD (pH = 7.4): 2.6752248
• Log P: 2.7163134
• Molar Refractivity: 68.2549 cm^3
• Polarizability: 25.053778 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116 °C; 115-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%