Name: 3-Methoxyphenol
SKU: 150-19-6

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Basic Information

Molecular Structure:
CAS No.:	150-19-6
Name:	3-Methoxyphenol

Formula:	C₇H₈O₂
Molecular Weight:	124.139
Synonyms:	m-Hydroxyanisol;m-Hydroxyanisole;m-Methoxyphenol;Phenol,m-methoxy- (8CI);1-Hydroxy-3-methoxybenzene;3-Hydroxyanisole;NSC 21735;Resorcinol methyl ether;Resorcinol monomethylether;m-Guaiacol;
EINECS:	205-754-6
Density:	1.109 g/cm³
Melting Point:	-17 °C
Boiling Point:	244.3 °C at 760 mmHg
Flash Point:	119.1 °C
Solubility:	slightly soluble in water
Appearance:	Clear pink red liquid
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/38-41-36/37/38
Safety:	26-36/37/39
Transport Information:	UN 2810 6.1/PG 3
PSA:	29.46000
LogP:	1.40080

Synthetic route

: 3-methoxybenzenediazonium tetrafluoroborate

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With water Heating;	100%

: 10365-98-7
3-methoxyphenylboronic acid

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With oxygen; triethylamine In 2-methyltetrahydrofuran at 20℃; under 760.051 Torr; for 24h; Green chemistry;	99%
With pyrene-1,6-dione; oxygen; isopropyl alcohol at 20℃; under 760.051 Torr; for 40h; Irradiation; Green chemistry;	98%
With C18H28Cl2CuN2O4 In water at 26℃; for 0.333333h;	96%

: C13H23NOSi

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride; dihydrogen peroxide; potassium hydrogencarbonate In tetrahydrofuran; methanol; water at 20℃; for 16h; Inert atmosphere;	99%

: 766-85-8
3-methoxy-1-iodobenzene

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With β-D-glucose; copper(II) acetate monohydrate; potassium hydroxide In water; dimethyl sulfoxide at 20 - 120℃; for 24h;	99%
With copper(I) oxide; water; potassium carbonate; Sucrose at 140℃; for 18h; Sealed tube; Inert atmosphere;	92%
With copper(l) iodide; triethanolamine; tetrabutylammomium bromide; water; potassium hydroxide at 120℃; for 24h; Inert atmosphere;	89%

: 151-10-0
1,3-Dimethoxybenzene

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With 1,3-dimethyl-2-imidazolidinone; sodium hexamethyldisilazane In tetrahydrofuran at 185℃; for 12h; further reagent: LDA;	98%
With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydride; N-methylaniline In diethyl ether; xylene at 120℃; for 6.5h;	95%
With lithium thioethoxide In N,N-dimethyl-formamide at 135℃; for 0.25h; Inert atmosphere; Microwave irradiation;	90%

: 2398-37-0
3-methoxyphenyl bromide

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With potassium hydroxide; tris-(dibenzylideneacetone)dipalladium(0); tert-butyl XPhos In 1,4-dioxane; water at 100℃; for 1.5h;	98%
With copper(I) oxide; tetra(n-butyl)ammonium hydroxide; 1,10-phenanthroline-4,7-diol In water at 110℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube; Green chemistry;	96%
With copper(l) iodide; potassium hydroxide In water at 120℃; for 12h; Inert atmosphere;	90%

: 77-78-1
dimethyl sulfate

: 108-46-3
recorcinol

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With tetrabutylammomium bromide; sodium hydroxide In water; toluene at 20℃; Solvent;	96.8%
With sodium hydrogencarbonate at 50℃; for 1h; Williamson synthesis;	80%
With sodium hydrogencarbonate at 60℃; for 1h;	79%

: 5451-83-2
acetic acid 3-methoxyphenyl ester

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With silica-supported phosphomolybdic acid In methanol at 20℃; for 2h;	96%
With potassium carbonate In methanol at 20℃;	50%
With methanol; potassium carbonate at 20℃;	50%

: 10365-98-7
3-methoxyphenylboronic acid

: 7722-84-1
dihydrogen peroxide

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With ammonium bicarbonate In water at 20℃; for 2h; Schlenk technique;	96%

: C10H12O4

: 150-19-6
O-methylresorcine

Conditions

Conditions	Yield
With sodium tetrahydroborate In ethanol at 20℃; for 1h;	95%

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Resorcinol monomethyl ether is an organic compound with the formula C₇H₈O₂. The IUPAC name of this chemical is 3-methoxyphenol. With the CAS registry number 150-19-6, it is also named as 1-Hydroxy-3-methoxybenzene. The product's category is Aromatic Ethers. It is clear pink red liquid which is slightly soluble in water and stable under normal temperature and pressure. Additionally, thsi chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 8.35; (6)ACD/BCF (pH 7.4): 8.3; (7)ACD/KOC (pH 5.5): 158.97; (8)ACD/KOC (pH 7.4): 157.95; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 34.81 cm³; (14)Molar Volume: 111.8 cm³; (15)Polarizability: 13.8×10^-24 cm³; (16)Surface Tension: 38.6 dyne/cm; (17)Enthalpy of Vaporization: 50.08 kJ/mol; (18)Vapour Pressure: 0.0196 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 3; (21)Exact Mass: 124.05243; (22)MonoIsotopic Mass: 124.05243; (23)Topological Polar Surface Area: 29.5; (24)Heavy Atom Count: 9; (25)Complexity: 83.

Preparation of Resorcinol monomethyl ether: It can be obtained by 1,3-dimethoxy-benzene. This reaction needs reagent AlCl₃ and NaI at temperature of 70-80 °C. The reaction time is 4.0 hours. The yield is 70%.

Uses of Resorcinol monomethyl ether: It can react with acetoacetic acid ethyl ester to get 7-methoxy-4-methyl-chromen-2-one. This reaction which is a kind of Pechmann condensation needs reagent [bmim]Cl*2AlCl₃ at temperature of 30 °C. The reaction time is 10 min. The yield is 92%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Oc1cccc(OC)c1
2. InChI:InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
3. InChIKey:ASHGTJPOSUFTGB-UHFFFAOYAE

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TCLo	inhalation	230ug/m³/22W (0.23mg/m³)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: HEADACHE BEHAVIORAL: IRRITABILITY	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.
mammal (species unspecified)	LD50	oral	597mg/kg (597mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980.
mammal (species unspecified)	LD50	skin	682mg/kg (682mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980.
mouse	LC50	inhalation	11500mg/m³/4H (11500mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 105, 1982.
mouse	LD50	intraperitoneal	320mg/kg (320mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA	Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 46, Pg. 185, 1957.
mouse	LD50	oral	312mg/kg (312mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.
rat	LC50	inhalation	11500mg/m³/4H (11500mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 105, 1982.
rat	LD50	oral	597mg/kg (597mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.
rat	LD50	skin	682mg/kg (682mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972.

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Consensus Reports

Specification