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Basic Information

Molecular Structure:
CAS No.:	591-31-1
Name:	3-Methoxybenzaldehyde
Article Data:	374

Formula:	C₈H₈O₂
Molecular Weight:	136.15
Synonyms:	3-Methoxy benzaldehyde;Metamethoxybenzaldehyde;4-08-00-00241 (Beilstein Handbook Reference);3-Anisaldehyde;m-Methoxybenzaldehyde;
EINECS:	209-712-8
Density:	1.088 g/cm³
Melting Point:	187 °C
Boiling Point:	230.761 °C at 760 mmHg
Flash Point:	100.219 °C
Solubility:	Soluble in alcohol, ether and benzene, insoluble in water
Appearance:	clear pale yellow to yellow liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	26.30000
LogP:	1.50770

Synthetic route

: 6971-51-3
3-methoxybenzyl alcohol

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With oxygen; perruthenate modified mesoporous silicate MCM-41 In toluene at 80℃; for 3h; Oxidation;	100%
With Oxone; [Mn(NO3)2(2,3,5,6-tetra(2-pyridyl)pyrazine)(H2O)]; tetrabutylammomium bromide In dichloromethane at 20℃; Catalytic behavior; Reagent/catalyst;	100%
With 1-benzyl-1-aza-4-azoniabicyclo<2.2.2>octane periodate In acetonitrile for 10h; Heating;	99%

: 59184-17-7
1,1-diacetoxy-1-(3-methoxyphenyl)methane

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With sulphated zirconia In acetonitrile at 60℃; for 1h; Microwave irradiation;	100%
With (NH4)3PW12O40 In methanol at 20℃; for 1h;	93%
With poly(4-vinylpyridinium) hydrogen sulfate solid acid In methanol at 20℃; for 0.966667h; Irradiation;	92%

: 1711-05-3
m-anisoyl chloride

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With polymethylhydrosiloxane; trifuran-2-yl-phosphane; tetrabutyl ammonium fluoride; potassium fluoride; tris-(dibenzylideneacetone)dipalladium(0) In tetrahydrofuran; water at 20℃; for 1h;	98%
With palladium; xylene at 140 - 150℃; Hydrogenation;
With sodium tris(tert-butoxo)aluminium hydride In tetrahydrofuran; diethylene glycol dimethyl ether at -78℃; for 3h; Yield given;
Stage #1: m-anisoyl chloride With aluminium hydride In tetrahydrofuran at 20℃; for 1h; Metallation; Stage #2: With pyridinium chlorochromate In tetrahydrofuran; dichloromethane at 20℃; for 3h; Oxidation;	97 % Chromat.

: 132816-03-6
(3-Methoxy-benzyloxy)-trimethyl-silane

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With aluminium trichloride; tetramethylammonium chlorochromate In acetonitrile for 1.08333h; Heating;	98%
With n-butyltriphenylphosphonium peroxodisulfate In acetonitrile for 0.166667h; Heating;	96%
With aluminium trichloride; benzyltriphenylphosphonium chlorochromate In acetonitrile for 0.75h; Heating;	95%

: 3-methoxybenzaldehyde phenylhydrazone

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With benzyltriphenylphosphonium peroxodisulfate In acetonitrile for 0.1h; Heating;	98%
With quinolinium monofluorochromate(VI) In dichloromethane at 20℃; for 0.8h;	93%
With cetyltrimethylammonium peroxodisulphate In acetonitrile for 0.333333h; Reflux;	93%

: 824-98-6
m-methoxybenzyl chloride

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With water; sodium hydroxide at 20℃; for 0.05h; Microwave irradiation;	98%
With 4-methylmorpholine N-oxide; 1-ethyl-3-methyl-1H-imidazol-3-ium chloride; potassium iodide at 100℃; for 0.0333333h; Microwave irradiation; Ionic liquid;	92%
With sodium nitrate; acetic acid In water for 7.5h; Reflux;	81%

: 82632-37-9
N-tert-butyl-1-(3-methoxyphenyl)methanimine

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
Stage #1: N-tert-butyl-1-(3-methoxyphenyl)methanimine With chromium dichloride In tetrahydrofuran at 25℃; for 0.0833333h; Schlenk technique; Inert atmosphere; Stage #2: With phenylmagnesium bromide In tetrahydrofuran at 25℃; for 5h; Schlenk technique; Inert atmosphere; Stage #3: With hydrogenchloride In tetrahydrofuran; water at 25℃; for 3h; Schlenk technique; Inert atmosphere; regioselective reaction;	98%
With water

Yield

Stage #1: N-tert-butyl-1-(3-methoxyphenyl)methanimine With chromium dichloride In tetrahydrofuran at 25℃; for 0.0833333h; Schlenk technique; Inert atmosphere;
Stage #2: With phenylmagnesium bromide In tetrahydrofuran at 25℃; for 5h; Schlenk technique; Inert atmosphere;
Stage #3: With hydrogenchloride In tetrahydrofuran; water at 25℃; for 3h; Schlenk technique; Inert atmosphere; regioselective reaction;

98%

With water

: 2398-37-0
3-methoxyphenyl bromide

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
Stage #1: 3-methoxyphenyl bromide With n-butyllithium; isopropylmagnesium chloride In tetrahydrofuran; hexane at 0 - 5℃; for 1h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at 0℃; for 1h; Further stages.;	96%
Ambient temperature; Mg anode, Cd coated catode, Bu4NBr electrolyte;	56%
Stage #1: 3-methoxyphenyl bromide With n-butyllithium In tetrahydrofuran; hexane at 0℃; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at 0℃;

: 19693-78-8
2-(3-methoxyphenyl)-1,3-dioxolane

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane dichromate In dichloromethane for 0.05h; Irradiation;	96%
With aluminium trichloride; 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane dichromate for 0.00833333h;	96%
With 2,6-dicarboxypyridinium chlorochromate In acetonitrile at 20℃; for 0.25h;	94%
With potassium dichromate; aluminium trichloride for 0.0833333h;	90%
With K5 In acetone for 0.166667h; Heating;	97 % Chromat.

: 201230-82-2
carbon monoxide

: 3-methoxyphenyl sulfurofluoridate

: 591-31-1
3-methoxy-benzaldehyde

Conditions

Conditions	Yield
With pyridine; 1,3-bis-(diphenylphosphino)propane; hydrogen; palladium diacetate In dimethyl sulfoxide at 120℃; under 7500.75 Torr; for 2h; Flow reactor;	96%

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The m-Anisaldehyde, with the CAS registry number 591-31-1, is also known as Metamethoxybenzaldehyde. It belongs to the product category of Aromatic Aldehydes & Derivatives (substituted). Its EINECS number is 209-712-8. This chemical's molecular formula is C₈H₈O₂and molecular weight is 136.15. What's more, its systematic name is 3-Methoxybenzaldehyde. Its classification code is Mutation data. This chemical should be sealed and stored in a cool and dry place. It is used as spices, pharmaceutical intermediates and organic intermediates.

Physical properties of m-Anisaldehyde are: (1)ACD/LogP: 1.646; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.49; (6)ACD/BCF (pH 7.4): 10.49; (7)ACD/KOC (pH 5.5): 187.15; (8)ACD/KOC (pH 7.4): 187.15; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2 ; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 39.684 cm³; (15)Molar Volume: 125.102 cm³; (16)Polarizability: 15.732×10^-24cm³; (17)Surface Tension: 37.22 dyne/cm; (18)Density: 1.088 g/cm³; (19)Flash Point: 100.219 °C; (20)Enthalpy of Vaporization: 46.741 kJ/mol; (21)Boiling Point: 230.761 °C at 760 mmHg; (22)Vapour Pressure: 0.06 mmHg at 25°C.

Preparation of m-Anisaldehyde: this chemical can be prepared by 3-methoxy-benzyl alcohol at the temperature of 28 - 30 °C. This reaction will need reagent cetyltrimethylammonium permanganate and solvent CH₂Cl₂ with the reaction time of 1 hour. The yield is about 96%.

m-Anisaldehyde can be prepared by 3-methoxy-benzyl alcohol at the temperature of 28 - 30 °C

Uses of m-Anisaldehyde: it can be used to produce 3-(3-methoxy-phenyl)-1-phenyl-propenone at the temperature of 35 - 40 °C. It will need reagent aq. NaOH and solvent ethanol with the reaction time of 2.5 hours. The yield is about 81%.

m-Anisaldehyde can be used to produce 3-(3-methoxy-phenyl)-1-phenyl-propenone at the temperature of 35 - 40 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1)C=O
(2)Std. InChI: InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
(3)Std. InChIKey: WMPDAIZRQDCGFH-UHFFFAOYSA-N