(2E)-1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 296856
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: CN(C)/C=C/C(=O)c1cccc(c1)Br
• Canonical SMILES: CN(/C=C/C(=O)c1cccc(c1)Br)C
• InChI: InChI=1S/C11H12BrNO/c1-13(2)7-6-11(14)9-4-3-5-10(12)8-9/h3-8H,1-2H3/b7-6+
• InChIKey: FBICCVMQKCGCST-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
• Synonyms: trans-1-(3-Bromophenyl)-3-dimethylamino-2-propen-1-one; 反-1-(3-溴苯基)-3-二甲氨基-2-丙烯-1-酮

Database IDs

• CAS Number: 1203648-40-1
• MDL Number: MFCD00112090
• PubChem SID: 180682387
• PubChem CID: 5714072

CALCULATED PROPERTIES

• Acid pKa: 17.28486
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6439734
• LogD (pH = 7.4): 2.6439738
• Log P: 2.6439738
• Molar Refractivity: 62.4358 cm^3
• Polarizability: 23.229343 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

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%