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| CAS No.: | 830-09-1 |
|---|---|
| Name: | 4-Methoxycinnamic acid |
| Molecular Structure: | |
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| 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
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 46.53000 |
| LogP: | 1.79300 |
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
| 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 | 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; |
| 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% |
| 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 | 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 | 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% |
| 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 | Yield |
|---|---|
| With potassium hydroxide In methanol for 3h; Heating; | 89% |
| 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 | 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%.
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%.
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. |