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| CAS No.: | 501-52-0 |
|---|---|
| Name: | 3-Phenylpropionic acid |
| Molecular Structure: | |
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|
|
| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | Hydrocinnamicacid (8CI);3-Phenyl-n-propionic acid;3-Phenylpropanoic acid;Benzenepropionic acid;Benzylacetic acid;Dihydrocinnamicacid;NSC 9272;b-Phenylpropanoic acid;b-Phenylpropionic acid;w-Phenylpropanoic acid; |
| EINECS: | 207-924-5 |
| Density: | 1.126 g/cm3 |
| Melting Point: | 45-48 °C(lit.) |
| Boiling Point: | 279.999 °C at 760 mmHg |
| Flash Point: | 170.045 °C |
| Solubility: | Soluble in water |
| Appearance: | white to off-white crystalline mass, powder or crystals and/or chunk |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26 |
| PSA: | 37.30000 |
| LogP: | 1.70380 |
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| Conditions | Yield |
|---|---|
| With formic acid; palladium In methanol; water Ambient temperature; | 100% |
| With hydrogen; palladium In ethyl acetate at 25℃; under 760.051 Torr; for 1h; | 100% |
| With hydrogen; palladium in polystyrene In tetrahydrofuran at 25℃; under 760.051 Torr; for 1.5h; | 100% |
| Conditions | Yield |
|---|---|
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; trichloroisocyanuric acid; sodium hydrogencarbonate; sodium bromide In water; acetone at 20℃; for 6h; | 100% |
| With oxygen; potassium hydroxide In methanol; water at 50℃; under 760.051 Torr; for 12h; | 100% |
| With sodium hypochlorite; 4-hydroxy-TEMPO benzoate; silica gel In acetone at 0℃; for 0.5h; | 99% |
- 15814-45-6
allyl 3-phenylpropionate
- 501-52-0
3-Phenylpropionic acid
| Conditions | Yield |
|---|---|
| With aminomethyl resin-supported N-propylbarbituric acid; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; for 1h; | 100% |
| With 2,2'-azobis(isobutyronitrile) In benzene at 65 - 70℃; for 3h; | 100% |
| With formic acid; triethylamine In acetonitrile at 80℃; for 0.5h; Inert atmosphere; | 100% |
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(S)-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate
- 501-52-0
3-Phenylpropionic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In acetone at 50℃; for 1h; | 100% |
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen at 20℃; for 24h; Neat (no solvent); | 100% |
| With palladium 10% on activated carbon; hydrogen In methanol at 100℃; under 750.075 Torr; Reagent/catalyst; Temperature; Flow reactor; | 100% |
| With hydrogen In methanol at 20℃; under 760.051 Torr; for 24h; chemoselective reaction; | 100% |
| Conditions | Yield |
|---|---|
| With hydrogen; potassium hydroxide In water at 20℃; under 760.051 Torr; for 1h; Sealed tube; | 100% |
- 501-52-0
3-Phenylpropionic acid
| Conditions | Yield |
|---|---|
| With potassium phosphate; tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; ascorbic acid In water; acetonitrile at 20℃; for 1h; Irradiation; | 100% |
| With 2-H-1,3-di-tert-butyl-1,3,2-diazaphosphorinane; 2,2'-azobis(isobutyronitrile); 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In toluene at 90℃; for 12h; chemoselective reaction; | 99% |
- 501-52-0
3-Phenylpropionic acid
| Conditions | Yield |
|---|---|
| With ammonium cerium (IV) nitrate In water at 25℃; | 100% |
| Conditions | Yield |
|---|---|
| With NaSiO(CH3)3 In tetrahydrofuran at 20℃; for 6h; | 99% |
| With pyrographite; sodium hydroxide In water at 20℃; for 24h; Reagent/catalyst; Temperature; | 95% |
| With potassium hydroxide | |
| With samarium diiodide; water; triethylamine In tetrahydrofuran at 20℃; Inert atmosphere; | |
| Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 0.5 h / -78 - 20 °C / Inert atmosphere 1.2: 12 h / -78 °C / Inert atmosphere 2.1: 24 h / 120 °C / Autoclave; Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| With samarium diiodide; water In tetrahydrofuran for 1.33333h; Ambient temperature; | 99% |
| With Pd(SIPr)(PCy3); hydrogen In methanol at 20℃; under 750.075 Torr; for 24h; | 99% |
| With isopropyl alcohol; potassium hydroxide In water at 70℃; for 20h; | 99% |
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Chemistry
Molecular Structure:
Molecular Formula: C9H10O2
Molecular Weight: 150.1745
IUPAC Name: 3-Phenylpropanoic acid
Synonyms of Hydrocinnamic acid (CAS NO.501-52-0): 3-Phenylpropanoic acid ; 3-Phenylpropionic acid ; 4-09-00-01752 (Beilstein Handbook Reference) ; AI3-00892 ; BRN 0907515 ; Benzenepropanoic acid ; Benzenepropionic acid ; Benzylacetic acid ; CCRIS 3199 ; Dihydrocinnamic acid ; EINECS 207-924-5 ; FEMA No. 2889 ; NSC 9272 ; Phenylpropanoic acid ; beta-Phenylpropionic acid
CAS NO: 501-52-0
Classification Code: Drug / Therapeutic Agent
Melting point: 45-48 °C
Index of Refraction: 1.542
Molar Refractivity: 41.999 cm3
Molar Volume: 133.383 cm3
Surface Tension: 44.992 dyne/cm
Density: 1.126 g/cm3
Flash Point: 170.045 °C
Enthalpy of Vaporization: 54.789 kJ/mol
Boiling Point: 279.999 °C at 760 mmHg
Vapour Pressure: 0.002 mmHg at 25°C
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1202mg/kg (1202mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 104, Pg. 793, 1984. |
Safety Profile
Hazard Codes of Hydrocinnamic acid (CAS NO.501-52-0): Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-37/39-26
S22: Do not breathe dust.
S24/25: Avoid contact with skin and eyes.
S37/39: Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: DA8600000
HS Code: 29163900
Specification
1. Fire Fighting Measures of Hydrocinnamic acid (CAS NO.501-52-0)
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. This chemical poses an explosion hazard. This material may become self-reactive and possibly explosive.
Extinguishing Media: Use WATER spray, dry chemical, CARBON dioxide, or chemical foam.
2. Handling and Storage of Hydrocinnamic acid
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container.