4-benzoyl-3-hydroxyphenyl 2-methylprop-2-enoate

• ChemBase ID: 295822
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: CC(=C)C(=O)Oc1ccc(c(c1)O)C(=O)c1ccccc1
• Canonical SMILES: CC(=C)C(=O)Oc1ccc(c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-11(2)17(20)21-13-8-9-14(15(18)10-13)16(19)12-6-4-3-5-7-12/h3-10,18H,1H2,2H3
• InChIKey: IMNBHNRXUAJVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-hydroxyphenyl 2-methylprop-2-enoate
• IUPAC Traditional name: 4-benzoyl-3-hydroxyphenyl 2-methylprop-2-enoate
• Synonyms: 4-Benzoyl-3-hydroxyphenyl methacrylate; Methacrylic acid 4-benzoyl-3-hydroxyphenyl ester; 2-Hydroxy-4-(methacryloyloxy)benzophenone; 2-羟基-4-(异丁烯酰基氧)二苯甲酮

Database IDs

• CAS Number: 2035-72-5
• EC Number: 218-000-6
• MDL Number: MFCD00080561
• PubChem SID: 180681353
• PubChem CID: 74856

CALCULATED PROPERTIES

• Acid pKa: 6.620787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7400303
• LogD (pH = 7.4): 3.9455059
• Log P: 4.7714715
• Molar Refractivity: 78.7516 cm^3
• Polarizability: 30.447168 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C
• Density: 1.18

Safety Information

• Storage Warning: Light Sensitive
• 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: 99%