4,6-dibenzoyl-2-(prop-2-en-1-yl)benzene-1,3-diol

• ChemBase ID: 107131
• Molecular Formular: C23H18O4
• Molecular Mass: 358.38662
• Monoisotopic Mass: 358.12050906
• SMILES: Oc1c(CC=C)c(O)c(cc1C(=O)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: C=CCc1c(O)c(cc(c1O)C(=O)c1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H18O4/c1-2-9-17-22(26)18(20(24)15-10-5-3-6-11-15)14-19(23(17)27)21(25)16-12-7-4-8-13-16/h2-8,10-14,26-27H,1,9H2
• InChIKey: FSYGSBMXRNPJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibenzoyl-2-(prop-2-en-1-yl)benzene-1,3-diol
• IUPAC Traditional name: 4,6-dibenzoyl-2-(prop-2-en-1-yl)benzene-1,3-diol
• Synonyms: 4,6-DIBENZOYLRESORCINOL; 2-Allyl-4,6-dibenzoylresorcinol; 2-丙烯基-4,6-联苯甲酰间苯二酚醇

Database IDs

• CAS Number: 102593-74-8
• MDL Number: MFCD02094038
• Beilstein Number: 2168154
• PubChem SID: 162089102
• PubChem CID: 7010346

CALCULATED PROPERTIES

• Acid pKa: 5.123053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.12336
• LogD (pH = 7.4): 3.781474
• Log P: 6.683392
• Molar Refractivity: 105.4581 cm^3
• Polarizability: 40.123726 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158-163°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05202688

MP Biomedicals Rare Chemical collection