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Cas Database |
| Name |
4-Chlorocinnamic acid |
EINECS | 216-564-8 |
| CAS No. | 1615-02-7 | Density | 1.332 g/cm3 |
| PSA | 37.30000 | LogP | 2.43780 |
| Solubility | N/A | Melting Point |
248-250 °C(lit.) |
| Formula | C9H7ClO2 | Boiling Point | 325.3 °C at 760 mmHg |
| Molecular Weight | 182.606 | Flash Point | 150.5 °C |
| Transport Information | N/A | Appearance | white to light yellow crystal powder |
| Safety | 36-28A-26 | Risk Codes | 22-36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, Xi
|
| Synonyms |
Cinnamicacid, p-chloro- (6CI,8CI);3-(4-Chlorophenyl)-2-propenoic acid;3-(4-Chlorophenyl)acrylic acid;3-(4-Chlorophenyl)propenoic acid;3-(p-Chlorophenyl)acrylic acid;NSC 1509;NSC 2756;p-Chlorocinnamic acid;p-chloro-cinnamic aci;2-Propenoicacid, 3-(4-chlorophenyl)-; |
Article Data | 246 |
4-Chlorocinnamic acid Synthetic route
| Conditions | Yield |
|---|---|
| With piperidine; pyridine at 22℃; for 3h; ultrasound; | 99% |
| With piperidine In pyridine for 5h; Reflux; | 99% |
| With aluminum oxide; lithium chloride for 0.1h; Doebner condensation; microwave irradiation; | 97% |
- 20754-21-6
methyl 3-(4-chlorophenyl)propenoate
- 1615-02-7
3-(4-chlorophenyl)prop-2-enoic acid
| Conditions | Yield |
|---|---|
| With lithium hydroxide monohydrate In tetrahydrofuran; water at 20℃; for 2h; | 98% |
- 24653-99-4, 31357-32-1
(2RS,3SR)-2,3-dibromo-3-(4-chlorophenyl)propanoic acid
- 1615-02-7
3-(4-chlorophenyl)prop-2-enoic acid
| Conditions | Yield |
|---|---|
| With zinc In acetic acid for 0.0166667h; microwave irradiation; | 97% |
| Conditions | Yield |
|---|---|
| With calcium carbonate; palladium diacetate In tetrahydrofuran at 60℃; for 4.5h; Heck arylation; | 96% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; PS-PEG-NH-C(O)C6H4PPh2-PdCl(η3-C3H5) at 25℃; Heck reaction; | 95% |
| With tributyl-amine; silica-supported bidentate arsine palladium(0) In para-xylene at 100℃; for 6h; Heck arylation; | 95% |
| With tributyl-amine; Si-SH-Pd(0) In xylene at 100℃; for 6h; | 94% |
- 558-13-4
carbon tetrabromide
- 101671-01-6
1-nitro-2-(4-chlorophenyl)ethylene
- 1615-02-7
3-(4-chlorophenyl)prop-2-enoic acid
| Conditions | Yield |
|---|---|
| With tris(2,2'-bipyridyl)ruthenium dichloride; water; diisopropylamine In acetonitrile at 20℃; for 10h; Inert atmosphere; Irradiation; stereoselective reaction; | 94% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In 1-methyl-pyrrolidin-2-one at 140℃; for 0.416667h; Heck Reaction; | 91% |
| With tributyl-amine; silica-supported bidentate arsine palladium(0); triphenylphosphine In para-xylene at 140℃; for 12h; Heck arylation; | 55% |
- 141-82-2
malonic acid
- 46175-04-6
sodium (4-chlorophenyl)(hydroxy)methanesulfonate
- 1615-02-7
3-(4-chlorophenyl)prop-2-enoic acid
| Conditions | Yield |
|---|---|
| With piperazine In ethylene glycol for 0.108333h; Knoevenagel condensation; microwave irradiation; | 90% |
| Conditions | Yield |
|---|---|
| With palladium diacetate; triethylamine; dicyclohexyl-carbodiimide; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In N,N-dimethyl-formamide at 100℃; for 20h; Inert atmosphere; Sealed tube; | 89% |
| Conditions | Yield |
|---|---|
| With pyridine; dmap; sodium tetraborate decahydrate; N-benzyl-N,N,N-triethylammonium chloride In 1-methyl-pyrrolidin-2-one at 185 - 190℃; for 8h; | 86% |
| With pyridine; dmap; lithium chloride In 1-methyl-pyrrolidin-2-one at 185 - 190℃; for 10h; | 83% |
4-Chlorocinnamic acid Specification
1. Introduction of 4-Chlorocinnamic acid
4-Chlorocinnamic acid , its cas register number is 1615-02-7. It also can be called p-Chlorocinnamic acid; 3-(p-Chlorophenyl)acrylic acid; trans-3-(4-Chlorophenyl)propenoic acid; and 3-(4-Chlorophenyl)-2-propenoic acid. It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately.
In addition, 4-Chlorocinnamic acid could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: Hydrogen chloride, carbon monoxide, carbon dioxide.
2. Properties of 4-Chlorocinnamic acid
Melting point: 248-250 °C(lit.)
Index of Refraction: 1.627
Molar Refractivity: 48.6 cm3
Molar Volume: 136.9 cm3
Surface Tension: 52 dyne/cm
Density: 1.332 g/cm3
Flash Point: 150.5 °C
Enthalpy of Vaporization: 59.9 kJ/mol
Boiling Point: 325.3 °C at 760 mmHg
Vapour Pressure: 9.47E-05 mmHg at 25 °C
Appearance: White to light yellow crystal powder
3. Structure Descriptors of 4-Chlorocinnamic acid
InChI
InChI=1/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
Smiles
c1(ccc(Cl)cc1)\C=C\C(O)=O
Product Categories: Benzene series;Cinnamic acid;Aromatics Compounds;Acids & Esters;Chlorine Compounds
4. Toxicity of 4-Chlorocinnamic acid
4-Chlorocinnamic acid hasn't been listed as a carcinogen by NTP, IARC, ACGIH, or CA Prop 65. And the toxicological properties have not been fully investigated.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 350mg/kg (350mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA BEHAVIORAL: REGIDITY | Indian Journal of Pharmaceutical Sciences. Vol. 49, Pg. 77, 1987. |
| mouse | LD50 | oral | 1622mg/kg (1622mg/kg) | Pharmazie. Vol. 23, Pg. 714, 1968. |
5. Safety Information of 4-Chlorocinnamic acid
Hazard Codes: 
Xn,
Xi
Risk Statements: 22-36/37/38-20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36-28A-26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36:Wear suitable protective clothing.
WGK Germany 3
RTECS GD8490000
Hazard Note Irritant
6. Preparation of 4-Chlorocinnamic acid
4-Chlorocinnamic acid can be derived by the reaction of right-Chlorobenzaldehyde with Acetic anhydride . Taking Chlorobenzaldehyde , Acetic anhydride and Sodium acetate together at 180 ° C for the reaction 13h.
7. Use of 4-Chlorocinnamic acid
4-Chlorocinnamic acid is used as organic synthesis intermediate for the synthesis of aromatic acid, production of herbicide Mr enemy scattered.
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