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A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER

A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER structure

CAS No:
3967-53-1
Formula:
C10H12O3
Chemical Name:
A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER
Synonyms:
methyl3-hydroxy-2-phenylpropanoate;methyl3-hydroxy-2-phenyl-propanoate;3-hydroxy-2-phenyl-propionicacidmethylester;A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER;3-hydroxy-2-phenylpropanoateTropicacidmethylester;α-(Hydroxymethyl)benzenaceticacidmethylesterMethyl
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER Basic Attributes

Molecular Weight：

180.203

Exact Mass：

180.07900

NSC Number：

43874

DSSTox ID：

DTXSID20286127

Characteristics

PSA：

46.53000

XLogP3：

0.93550

Density：

1.147g/cm3

Boiling Point：

300.9ºC at 760mmHg

Flash Point：

128.4ºC

Refractive Index：

1.528

Safety Information

GHS Classification：

|Warning|H302 (100%): 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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER Use and Manufacturing

Methods of Manufacturing

Hydrolyzed with phenylacetonitrile and esterified with methanol under the catalysis of sulfuric acid to generate methyl phenylacetate, which is then formylated with ethyl formate under the action of sodium methoxide to obtain methyl α-formylphenylacetate. The product was obtained by reduction with potassium borohydride.

Uses

Anisodamine hydrobromide intermediate.

Computed Properties

Molecular Weight:180.20
XLogP3:1.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:180.078644241
Monoisotopic Mass:180.078644241
Topological Polar Surface Area:46.5
Heavy Atom Count:13
Complexity:162
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Methyl phenylacetate

Methanol

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Guide of A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Material
Latest News
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A-(HYDROXYMETHYL)BENZENACETICACIDMETHYLESTER

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