Name: p-Anisidine
SKU: 104-94-9

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Basic Information

Molecular Structure:
CAS No.:	104-94-9
Name:	p-Anisidine
Article Data:	716

Formula:	C₇H₉NO
Molecular Weight:	123.155
Synonyms:	4-Methoxyaniline;4-Methoxy-1-aminobenzene;4-Aminoanisole;1-Amino-4-methoxybenzene;p-Methoxyphenylamine;Benzenamine, 4-methoxy -;4-Anisidine;p-Methoxyaniline;p-Dianisidine;p-Anisylamine;p-Aminoanisole;CCRIS 917;Benzenamine, 4-methoxy-;Anisole, p-amino-;Aniline, p-methoxy-;Aniline, 4-methoxy-;AI3-02392;4-Methoxybenzeneamine;4-Methoxybenzenamine;
EINECS:	203-254-2
Density:	1.064 g/cm³
Melting Point:	56-59 °C(lit.)
Boiling Point:	246 °C at 760 mmHg
Flash Point:	104.5 °C
Solubility:	Soluble in hot water
Appearance:	white, fused crystalline solid, characteristic amine odor
Hazard Symbols:	T+; N; Xi
Risk Codes:	45-26/27/28-33-50
Safety:	53-28-36/37-45-61-28A
Transport Information:	UN 2811 6.1/PG 3
PSA:	35.25000
LogP:	1.85860

Synthetic route

: 100-17-4
para-methoxynitrobenzene

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With carbon monoxide; water; [Ru(cyclo-octa-1,5-diene)(pyridine)4][BPh4]2 In tetrahydrofuran at 170℃; for 20h;	100%
With hydrogen In ethyl acetate at 20℃; under 7600.51 Torr; for 4h; chemoselective reaction;	100%
With hydrogen In methanol at 20℃; for 2h;	100%

: 51-66-1
4-methoxyacetanilide

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With ammonium bromide; ethylenediamine at 70℃; for 5h; Microwave irradiation;	100%
With ammonium bromide; ethylenediamine at 70℃; for 5h; Microwave irradiation; Inert atmosphere; neat (no solvent);	99%
Stage #1: 4-methoxyacetanilide With Schwartz's reagent In tetrahydrofuran at 20℃; for 0.0333333h; Inert atmosphere; Stage #2: With water In tetrahydrofuran Inert atmosphere; chemoselective reaction;	88%

: 104-92-7
1-bromo-4-methoxy-benzene

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With ammonium hydroxide; copper(l) iodide; N,N-dimethylethylenediamine In dimethyl sulfoxide at 130℃; for 24h; Reagent/catalyst; Sealed tube; Inert atmosphere;	99%
With copper(l) iodide; 2-carboxyquinoline N-oxide; potassium carbonate; ammonium hydroxide In dimethyl sulfoxide at 80℃; for 23h; Inert atmosphere;	97%
With ammonium hydroxide In water at 20℃; for 9h; Solvent; Reagent/catalyst; Temperature; Green chemistry;	96%

: 2101-87-3
p-methoxy-phenylazide

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With iron(III) oxide; hydrazine hydrate In water at 120℃; for 1.5h; Inert atmosphere;	99%
With iron(III)-acetylacetonate; hydrazine hydrate In methanol at 150℃; for 0.0833333h; Microwave irradiation; chemoselective reaction;	98%
With hydrogen; MCM-silylamine Pd(II) In methanol at 20℃; for 1.5h; Reduction;	97%

: 52537-88-9
N-(2-hydroxybenzyl)-p-anisidine

A: 104-94-9
4-methoxy-aniline

B: C21H18O3

Conditions

Conditions	Yield
at 230℃; under 10 Torr; for 0.0833333h; Product distribution; pyrolysis without solvent, isolated as hydrochloride;	A 99% B n/a

: 92851-13-3
benzyl 4-(methoxy)phenylcarbamate

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With palladium 10% on activated carbon; silica gel; cyclohexene In methanol at 120℃; for 0.333333h; Flow reactor;	99%
With methanol; sodium tetrahydroborate; nickel(II) chloride hexahydrate at 20℃; for 0.25h; chemoselective reaction;	88%
With boron trifluoride diethyl etherate; ethanethiol for 32h; Ambient temperature;	81%
With ammonium formate; palladium on activated charcoal In isopropyl alcohol for 0.05h; Irradiation;

: 18437-68-8
tert-butyl N-(4-methoxyphenyl)carbamate

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With water at 100℃; for 6h; Inert atmosphere;	99%
In 2,2,2-trifluoroethanol at 150℃; for 2h; microwave irradiation;	98%
With kaolin In dichloromethane for 1.5h; deacylation; Heating;	97%

: 10507-69-4
4-methoxybenzohydroxamic acid

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With potassium carbonate In dimethyl sulfoxide at 90℃; for 2h; Lossen rearrangement;	99%
With potassium carbonate In dimethyl sulfoxide at 90℃; for 2h; Lossen Rearrangement;	99%
Stage #1: 4-methoxybenzohydroxamic acid With acetic anhydride; potassium carbonate In dimethyl sulfoxide at 50℃; for 2h; Lossen Rearrangement; Stage #2: With hydrogenchloride In water; dimethyl sulfoxide at 0℃;	5%
With sodium hydroxide In dimethyl sulfoxide at 80℃; for 1.5h; Lossen rearrangement;

: 83507-70-4
diethyl 2-(((4-methoxyphenyl)amino)methylene)malonate

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With ethylenediamine In ethanol at 20℃; for 0.333333h;	99%

: 623-12-1
4-chloromethoxybenzene

: 104-94-9
4-methoxy-aniline

Conditions

Conditions	Yield
With ammonium hydroxide; potassium phosphate In dimethyl sulfoxide at 80℃; UV-irradiation;	98%
With tris(dibenzylideneacetone)dipalladium (0); lithium hexamethyldisilazane; CyJohnPhos In tetrahydrofuran at 65℃; for 15h;	95%
With copper(ll) sulfate pentahydrate; ammonium hydroxide In PEG1000-DIL; methyl cyclohexane at 60℃; for 8h;	90%

Raw Materials

999-97-3

71-43-2

51-78-5

141-75-3

Downstream Products

92-79-5

459-64-3

623-08-5

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Specification

The CAS registry number of p-Anisidine is 104-94-9. Its EINECS registry number is 203-254-2. The IUPAC name is 4-methoxyaniline. In addition, the molecular formula is C₇H₉NO and the molecular weight is 123.15. It is also called 1-amino-4-methoxybenzene. What's more, it is a grey-brown solid and belongs to the classes of Intermediates of Dyes and Pigments; Anilines (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant, the fire and heat source

Physical properties about this chemical are: (1)ACD/LogP: 0.94; (2)ACD/LogD (pH 5.5): 0.758; (3)ACD/LogD (pH 7.4): 0.933; (4)ACD/BCF (pH 5.5): 2.011; (5)ACD/BCF (pH 7.4): 3.01; (6)ACD/KOC (pH 5.5): 51.073; (7)ACD/KOC (pH 7.4): 76.456; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 35.25 Å²; (12)Index of Refraction: 1.555; (13)Molar Refractivity: 37.167 cm³; (14)Molar Volume: 115.716 cm³; (15)Polarizability: 14.734 ×10^-24cm³; (16)Surface Tension: 39.327 dyne/cm; (17)Density: 1.064 g/cm³; (18)Flash Point: 104.537 °C; (19)Enthalpy of Vaporization: 48.31 kJ/mol; (20)Boiling Point: 245.999 °C at 760 mmHg; (21)Vapour Pressure: 0.028 mmHg at 25°C.

Preparation of p-Anisidine: it can be prepared by p-nitroanisole with sodium sulfide. Add sodium sulfide into the reactor and heat it to 90 °C with stirring. Then add p-nitroanisole into the reactor in 4 hours. The reaction temperature should be controlled at 90-95 °C. After adding the p-nitroanisole, heat the mixture to 100 °C with stirring for 0.5 hour. Then heat it to 110-111 °C with stirring for 2 hours. And then after a series of separation and vacuum distillation you can get the desired product.

Uses of p-Anisidine: it is often used for biochemical research and organic synthesis. And it can be used as pharmaceutical intermediates. In addition, it can react with vinylbenzene to get 1-methoxy-4-trans-styryl-benzene. This reaction will need reagent t-BuONO, monochloroacetic acid, catalyst Pd(dba)₂ and solvent acetic acid. The reaction time is 0.5 hour at reaction temperature of 50 °C. The yield is about 67%.

p-Anisidine can react with vinylbenzene to get 1-methoxy-4-trans-styryl-benzene

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic by inhalation, in contact with skin and if swallowed. And it has danger of cumulative effects and may cause cancer. Moreover, it is very toxic to aquatic organisms. If heated strongly, it may release very toxic fumes of nitrogen oxides. You should avoid exposure - obtain special instruction before use. When you are using it, wear suitable protective clothing and gloves. If contact it with skin, wash it immediately with plenty of ... (to be specified by the manufacturer). In case of accident or if you feel unwell, seek medical advice immediately (show label where possible). In addition, you should avoid release to the environment and you can refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1)N
(2)InChI: InChI=1/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
(3)InChIKey: BHAAPTBBJKJZER-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	806mg/kg (806mg/kg)		Journal of Medicinal Chemistry. Vol. 17, Pg. 900, 1974.
mouse	LD50	oral	1410mg/kg (1410mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA	Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 184, 1992.
rabbit	LD50	oral	2900mg/kg (2900mg/kg)	KIDNEY, URETER, AND BLADDER: OTHER CHANGES BLOOD: OTHER CHANGES BLOOD: NORMOCYTIC ANEMIA	IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 27, Pg. 63, 1982.
rat	LD50	intraperitoneal	1400mg/kg (1400mg/kg)		Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 15, Pg. 447, 1957.
rat	LD50	oral	1320mg/kg (1320mg/kg)		Trudy Leningradskogo Sanitarno-Gigienicheskogo Meditsinskogo Instituta. Vol. 128, Pg. 14, 1979.
rat	LD50	skin	3200mg/kg (3200mg/kg)		Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 15, Pg. 447, 1957.