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

• ChemBase ID: 138672
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: CCN(CC)/C=C/C(=O)c1ccccc1O
• Canonical SMILES: CCN(/C=C/C(=O)c1ccccc1O)CC
• InChI: InChI=1S/C13H17NO2/c1-3-14(4-2)10-9-13(16)11-7-5-6-8-12(11)15/h5-10,15H,3-4H2,1-2H3
• InChIKey: QXYMFGIARLJINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(Diethylamino)-1-(2-hydroxyphenyl)-2-propen-1-one; 3-(二乙胺基)-1-(2-羟基苯基)-2-丙烯-1-酮

Database IDs

• CAS Number: 1776-33-6
• MDL Number: MFCD00274217
• PubChem SID: 162232923; 24867478
• PubChem CID: 688259

CALCULATED PROPERTIES

• Acid pKa: 8.196435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7513998
• LogD (pH = 7.4): 2.7968872
• Log P: 2.745204
• Molar Refractivity: 66.2911 cm^3
• Polarizability: 24.770178 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °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: 98%
• Linear Formula: (C2H5)2NCH=CHCOC6H4OH