3-Hydroxy-4-methoxybenzeneacetic acid
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3-Hydroxy-4-methoxybenzeneacetic acid
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CAS No:
1131-94-8
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Formula:
C9H10O4
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Chemical Name:
3-Hydroxy-4-methoxybenzeneacetic acid
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Synonyms:
Benzeneacetic acid,3-hydroxy-4-methoxy-;Acetic acid,(3-hydroxy-4-methoxyphenyl)-;3-Hydroxy-4-methoxybenzeneacetic acid;Homoisovanillic acid;Isohomovanillic acid;3-Hydroxy-4-methoxyphenylacetic acid;4-Methoxy-3-hydroxyphenylacetic acid;4-Methoxy-m-hydroxybenzenacetic acid;2-(3-Hydroxy-4-methoxyphenyl)acetic acid
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CAS No:
Description
Solid
Solid
Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is an aromatic ether, a member of phenols and a member of phenylacetic acids. It derives from a (3,4-dihydroxyphenyl)acetic acid.
Characteristics
66.8
0.6
Solid
1.3±0.1 g/cm3
122.5-124.5 °C
371.3ºC at 760 mmHg
153.1±17.2 °C
1.573
3.59E-06mmHg at 25°C
Safety Information
NONH for all modes of transport
22-36/37/38
26-36
Xi,Xn
P261-P305 + P351 + P338
H302-H315-H319-H335
|Warning|H302 (95.12%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Hydroxy-4-methoxybenzeneacetic acid Use and Manufacturing
To a 125mL sealed tube was added sodium hydroxide (24.5g, 612mmol), copper sulfate pentahydrate (1.02g, 4.08mmol), water (60mL) was dissolved, let cool, 3-bromo-4-methoxyphenylacetic acid (10g , 40.8 mmol), sealed tube stoppered and stirred at 150 deg.C oil bath for 20h, cooled to room temperature, was added dropwise concentrated hydrochloric acid pH 3, suction filtered, the filter cake was washed with water, drained filter cake was collected and purified by column layer chromatography (dichloromethane: methanol 30: 1) gave an off-white solid (3.3g, yield 44.4percent).125mL sealed tube was added sodium hydroxide (24.5g, 612mmol), copper sulfate pentahydrate (1.02g, 4.08mmol), water (60mL) was dissolved, let cool, 3-bromo-4-methoxyphenylacetic acid (10g , 40.8 mmol), sealed tube stoppered and stirred at 150 deg.C oil bath for 20h, cooled to room temperature, was added dropwise concentrated hydrochloric acid pH 3, suction filtered, the filter cake was washed with water, drained filter cake was collected and purified by column layer chromatography (dichloromethane: methanol 30: 1) gave an off-white solid (3.3g, yield 44.4percent).125 ml sealed tube is added to sodium hydroxide (24.5g, 612mmol), five water copper sulfate (1.02g, 4 . 08mmol), water (60 ml) is dissolved, a cup, by adding 3-bromo-4-methoxy-acetic acid (10g, 40.8mmol), tightly sealing, in 150 °C stirring in oil bath 20h, cooling to room temperature, hydrochloric acid drop enriching adjusted to pH 3, filtered, the filter cake washed with water, drying, collecting filter cake, and using column chromatography (dichloromethane: methanol 30:1) purified getting white solid (3.3g, yield 44.4percent).
Computed Properties
Molecular Weight:182.17
XLogP3:0.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:182.05790880
Monoisotopic Mass:182.05790880
Topological Polar Surface Area:66.8
Heavy Atom Count:13
Complexity:181
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Hydroxy-4-methoxybenzeneacetic acid
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