1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one

• ChemBase ID: 145603
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: CCN(CC)/C=C/C(=O)c1cc(ccc1O)Br
• Canonical SMILES: CCN(/C=C/C(=O)c1cc(Br)ccc1O)CC
• InChI: InChI=1S/C13H16BrNO2/c1-3-15(4-2)8-7-13(17)11-9-10(14)5-6-12(11)16/h5-9,16H,3-4H2,1-2H3
• InChIKey: WGCAWTUPPWTJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one
• IUPAC Traditional name: 1-(5-bromo-2-hydroxyphenyl)-3-(diethylamino)prop-2-en-1-one
• Synonyms: 1-(5-Bromo-2-hydroxyphenyl)-3-(diethylamino)-2-propen-1-one; 1-(5-溴-2-羟基苯基)-3-(二乙基氨基)-2-丙烯-1-酮

Database IDs

• CAS Number: 213690-00-7
• MDL Number: MFCD03424558
• PubChem SID: 162239808; 24879111
• PubChem CID: 6263092

CALCULATED PROPERTIES

• Acid pKa: 7.7827935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5388517
• LogD (pH = 7.4): 3.4742992
• Log P: 3.4763172
• Molar Refractivity: 73.9139 cm^3
• Polarizability: 27.541307 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °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: BrC6H3(OH)COCH=CHN(C2H5)2

DETAILS

Sigma Aldrich - 550388

Packaging
5 g in glass bottle