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3-Methoxybenzeneethanol

3-Methoxybenzeneethanol structure

CAS No:
5020-41-7
Formula:
C9H12O2
Chemical Name:
3-Methoxybenzeneethanol
Synonyms:
Benzeneethanol,3-methoxy-;Phenethyl alcohol,m-methoxy-;3-Methoxybenzeneethanol;2-(3-Methoxyphenyl)ethanol;m-Methoxyphenethyl alcohol;1-(2-Hydroxyethyl)-3-methoxybenzene;3-Methoxyphenethyl alcohol;2-(m-Methoxyphenyl)ethanol;2-(3-Methoxyphenyl)-1-ethanol;NSC 55877
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Clear colorless to pale yellow liquid

3-Methoxybenzeneethanol Basic Attributes

Molecular Weight：

152.19

Exact Mass：

152.19

EC Number：

225-705-2

NSC Number：

55877

DSSTox ID：

DTXSID90198243

HScode：

2909499000

Characteristics

PSA：

29.5

XLogP3：

1.9

Appearance：

Clear colorless to pale yellow liquid

Density：

1.1±0.1 g/cm3

Boiling Point：

135-137 °C @ Press: 12 Torr

Flash Point：

109.8±14.6 °C

Refractive Index：

1.524

Storage Conditions：

Refrigerator

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

24/25

3-Methoxybenzeneethanol Use and Manufacturing

Methods of Manufacturing

General procedure: By the following method, it went 3-reduction of phenylpropionic acid (hydrogenation).Put a stir bar in a dry glass tube (25mL), further, 3-phenylpropionic acid (75.09mg, 0.5mmol), the rhenium complex 4 (7.07mg, 0.010mmol), potassium tetraphenylborate (17.92mg , accommodates 0.05 mmol), the tubes containing this mixture, was inserted into the autoclave. Then, after replacing the inside of the autoclave in an argon gas atmosphere was added while continuing flow of argon gas dehydration toluene (4.0mL). This autoclave through a stainless steel tube by introducing hydrogen gas from a hydrogen gas cylinder connected, the inside of the autoclave was replaced with hydrogen gas, then disconnect the hydrogen gas pressure from the leak valve. This operation - was repeated (substituted de substitution) five times. Finally, the hydrogen gas pressure in the autoclave was set to 4 MPa, using a constant temperature bath, and allowed to react for 12 hours at 180 ° C. After completion of the reaction, the autoclave was cooled by immersion in an ice bath, almost to room temperature. Then, carefully release the hydrogen gas that is inside in the draft. After removing the solvent, the reaction product was analyzed by 1H NMR using mesitylene (60.1 mg, 0.5 mmol) as an internal standard substance. As a result, 3-phenylpropyl alcohol, and 3-phenylpropionic acid 3-phenylpropyl The yield was 98percent and 1percent, respectively. In the above Examples 6-1, Substrate (carboxylic acid compounds), and hydrogenation conditions (hydrogen pressure), Except that to adopt the conditions described in Table 7-9, It has been reduced (hydrogenated) in the same manner as in Example 6-1.However, The entry 19-26 in Table 9, Using tetrahydrofuran (THF) as a solvent.The results are shown in Tables 7 to 9.Step 1 : Synthesis of 2-(3-methoxyphenyl)ethan-l-ol: [0980] To a stirred solution of methyl 2-(3-methoxyphenyl)acetate (5 g, 27.77 mmol) in dry THF (50 mL) at 0 °C, LAH 1M in THF (42 mL, 41.66 mmol) was added and the reaction was stirred at 0 °C for 1 h. The progress of the reaction was monitored by TLC. Upon completion the reaction mass was quenched with aqueous saturated aqueous sodium sulphate solution and filtered. The filtrate was concentrated to dryness under reduced pressure. The residue obtained was diluted with water and extracted with DCM. The combined organic layers were dried over Na(3-Methoxy-phenyl)-acetic acid methyl ester (2.5 g, 13.9 mmol) was dissolved in EtOH/H

Uses

A metabolite of Dopamine analogs

Computed Properties

Molecular Weight:152.19
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:152.083729621
Monoisotopic Mass:152.083729621
Topological Polar Surface Area:29.5
Heavy Atom Count:11
Complexity:104
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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