CAS No.830-09-1,4-Methoxycinnamic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	830-09-1
Name:	4-Methoxycinnamic acid
Article Data:	190

Formula:	C₁₀H₁₀O₃
Molecular Weight:	178.188
Synonyms:	Cinnamicacid, p-methoxy- (6CI,8CI);3-(4-Methoxyphenyl)-2-propenoic acid;3-(4-Methoxyphenyl)acrylic acid;3-(4-Methoxyphenyl)propenoic acid;4-Methoxycinnamic acid;4'-Methoxycinnamic acid;Bernel hydro;NSC 5303;NSC623437;O-Methyl-p-coumaric acid;p-Methoxycinnamic acid;3-(4-methoxyphenyl)prop-2-enoic acid;2-propenoic acid, 3-(4-methoxyphenyl)-;3-(4-methoxyphenyl)acrylic acid;
EINECS:	212-594-0
Density:	1.195 g/cm³
Melting Point:	173-175 °C
Boiling Point:	342.6 °C at 760 mmHg
Flash Point:	138.6 °C
Appearance:	white fine crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	46.53000
LogP:	1.79300

Synthetic route

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

: 79-10-7
acrylic acid

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With potassium carbonate; palladium diacetate; tris-(o-tolyl)phosphine In N,N,N,N,N,N-hexamethylphosphoric triamide; water at 100℃; for 1.5h;	98%
With tetrabutylammomium bromide; sodium carbonate In water at 90℃; for 22h; Heck Reaction; Green chemistry;	90%
Stage #1: acrylic acid With sodium carbonate In water Stage #2: With copper (II) carbonate hydroxide In water for 0.166667h; Autoclave; Stage #3: 1-bromo-4-methoxy-benzene Reagent/catalyst; Further stages;	88.1%

: 832-01-9, 3901-07-3, 19310-29-3
methyl p-methoxycinnamate

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With iron(III) sulfate; water In toluene at 110℃; for 2h; Ionic liquid;	98%
With sodium hydroxide In tetrahydrofuran; ethanol; water at 20℃; for 12h;

: 141-82-2
malonic acid

: 123-11-5
4-methoxy-benzaldehyde

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With piperidine In pyridine at 100 - 120℃; for 2.25h;	97.4%
With piperidine; pyridine at 80℃; for 7h;	97.5%
With piperidine; pyridine at 75℃; for 7h; Perkin Carboxylic Acid Synthesis;	97.5%

: 696-62-8
para-iodoanisole

: 79-10-7
acrylic acid

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With tributyl-amine In N,N-dimethyl-formamide at 90℃; for 7h; Heck Reaction; Reflux;	97%
With potassium hydroxide In water at 90℃; for 5h; Mizoroki-Heck reaction;	96%
Stage #1: acrylic acid With potassium tert-butylate In water at 20℃; for 0.166667h; Inert atmosphere; Stage #2: para-iodoanisole With C16H21Br2N3Pd In water at 100℃; for 24h; Mizoroki-Heck reaction; Inert atmosphere; Sealed tube;	95%

: 2033-24-1
cycl-isopropylidene malonate

: 123-11-5
4-methoxy-benzaldehyde

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With 2-carbamoylhydrazine-1-sulfonic acid In neat (no solvent) at 110℃; for 0.416667h; Reagent/catalyst; Green chemistry;	96%

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

: 292638-85-8
acrylic acid methyl ester

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With tetrabutylammomium bromide; potassium carbonate; palladium In water at 170℃; for 0.25h; Heck Reaction; Microwave irradiation;	93%
With tetrabutylammomium bromide; potassium carbonate In water at 170℃; for 0.333333h; Heck Reaction; Microwave irradiation;	93%

: 108-24-7
acetic anhydride

: 123-11-5
4-methoxy-benzaldehyde

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With zinc diacetate; potassium acetate In 5,5-dimethyl-1,3-cyclohexadiene at 145℃; Catalytic behavior; Temperature; Reagent/catalyst; Reflux; Large scale;	92.5%
With sodium tetramethoxyborate; lithium chloride In 1-methyl-pyrrolidin-2-one for 12h; Perkin reaction; Heating;	59%
With sodium acetate at 175 - 180℃; im geschlossenen Rohr;
With sodium acetate at 170℃; im geschlossenen Rohr;
With sodium acetate

: 110621-98-2
Methyl 2-iodo-3-(4-methoxyphenyl)propionate

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With potassium hydroxide In methanol for 3h; Heating;	89%

: 905966-49-6
(C6H4OCH3)CHCH(BO2C5H10)

: 124-38-9
carbon dioxide

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With potassium tert-butylate; copper(l) chloride; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 70℃; under 760.051 Torr; for 24h;	89%

: 24393-56-4, 51507-22-3, 1929-30-2
ethyl p-methoxycinnamate

: 830-09-1
3-(4'-methoxyphenyl)propenoic acid

Conditions

Conditions	Yield
With sodium hydroxide In methanol; water at 20℃; for 24h;	75%
Stage #1: ethyl p-methoxycinnamate With sodium hydroxide In ethanol Stage #2: With hydrogenchloride In water	64%

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Specification

The p-Methoxycinnamic acid, with the CAS registry number 830-09-1 and EINECS registry number 213-405-4, has the systematic name of 3-(4-methoxyphenyl)prop-2-enoic acid. And the molecular formula of this chemical is C₁₀H₁₀O₃. It is a kind of white fine crystalline powder, and belongs to the classification code of Drug/Therapeutic Agent. What's more, it is often used in the cosmetics, and it is also used as medicine intermediate to produce esmolol.

The physical properties of p-Methoxycinnamic acid are as following: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.45; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 50.38 cm³; (15)Molar Volume: 149 cm³; (16)Polarizability: 19.97×10^-24cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.195 g/cm³; (19)Flash Point: 138.6 °C; (20)Enthalpy of Vaporization: 61.88 kJ/mol; (21)Boiling Point: 342.6 °C at 760 mmHg; (22)Vapour Pressure: 2.86E-05 mmHg at 25°C.

Preparation of p-Methoxycinnamic acid: This chemical can be prepared by acetic acid anhydride and 4-methoxy-benzaldehyde. The reaction will need reagent sodium tetramethoxyborate and LiCl, and the solvent 1-methyl-pyrrolidin-2-one. The reaction time is 12 hours with heating, and the yield is about 59%.

p-Methoxycinnamic acid can be prepared by acetic acid anhydride and 4-methoxy-benzaldehyde

Uses of p-Methoxycinnamic acid: It can react with methyllithium to produce 4t-(4-methoxy-phenyl)-but-3-en-2-one. This reaction will need the solvent diethyl ether. The reaction temperature is 5-20 hours, and the yield is about 62.5%.

p-Methoxycinnamic acid can react with methyllithium to produce 4t-(4-methoxy-phenyl)-but-3-en-2-one. This reaction will need the solvent diethyl ether

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C=Cc1ccc(OC)cc1
(2)InChI: InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)
(3)InChIKey: AFDXODALSZRGIH-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 1300mg/kg (1300mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA BEHAVIORAL: REGIDITY	Indian Journal of Pharmaceutical Sciences. Vol. 49, Pg. 77, 1987.

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