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About This Item
Linear Formula:
CH3OC6H4CH2CO2CH3
CAS Number:
Molecular Weight:
180.20
Beilstein:
2209665
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
Assay
97%
form
liquid
refractive index
n20/D 1.516 (lit.)
bp
158 °C/19 mmHg (lit.)
density
1.135 g/mL at 25 °C (lit.)
functional group
ester
SMILES string
COC(=O)Cc1ccc(OC)cc1
InChI
1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
InChI key
ZQYLDVNTWDEAJI-UHFFFAOYSA-N
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Application
Methyl 4-methoxyphenylacetate was used in the synthesis of 7,8-dihydroxy-2-(4′-hydroxybenzyl)-4H-1-benzopyran-4-one.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Flam. Liq. 3
Storage Class Code
3 - Flammable liquids
WGK
WGK 3
Flash Point(F)
96.8 °F - closed cup
Flash Point(C)
36 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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Giulio Rastelli et al.
Bioorganic & medicinal chemistry, 10(5), 1427-1436 (2002-03-12)
The relative binding affinities to human aldose reductase (ALR2) of three new 7-hydroxy-2-benzyl-4H-1-benzopyran-4-one inhibitors were predicted by free energy perturbation (FEP) simulations. Molecular substitutions were specifically designed to investigate the role of hydrogen bonding at the active site of ALR2.
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