2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate

• ChemBase ID: 147061
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: C=CC(=O)OCCOc1ccc(c(c1)O)C(=O)c1ccccc1
• Canonical SMILES: C=CC(=O)OCCOc1ccc(c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C18H16O5/c1-2-17(20)23-11-10-22-14-8-9-15(16(19)12-14)18(21)13-6-4-3-5-7-13/h2-9,12,19H,1,10-11H2
• InChIKey: NMMXJQKTXREVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate
• IUPAC Traditional name: 2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate
• Synonyms: 2-(4-Benzoyl-3-hydroxyphenoxy)ethyl acrylate; 2-丙烯酸-2-(4-苯甲酰-3-羟苯氧基)乙基酯

Database IDs

• CAS Number: 16432-81-8
• EC Number: 240-488-4
• MDL Number: MFCD00081133
• PubChem SID: 24865847; 162241253
• PubChem CID: 85416

CALCULATED PROPERTIES

• Acid pKa: 8.065597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3608418
• LogD (pH = 7.4): 4.2778063
• Log P: 4.362012
• Molar Refractivity: 85.1691 cm^3
• Polarizability: 32.993027 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: H2C=CHCO2CH2CH2OC6H3(OH)COC6H5

DETAILS

Sigma Aldrich - 413216

Packaging
25, 100 g in poly bottle