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| CAS No.: | 637-44-5 |
|---|---|
| Name: | Phenylpropiolic acid |
| Article Data: | 243 |
| Molecular Structure: | |
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|
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| Formula: | C9H6 O2 |
| Molecular Weight: | 146.145 |
| Synonyms: | Propiolicacid, phenyl- (6CI,8CI); 3-Phenyl-2-propynoic acid; 3-Phenylpropargylic acid;3-Phenylpropiolic acid; 3-Phenylpropynoic acid; NSC 13669; Phenyl-2-propynoicacid; Phenylacetylenecarboxylic acid; Phenylacetylenemonocarboxylic acid;Phenylpropargylic acid; Phenylpropiolic acid; Phenylpropynoic acid; b-Phenylpropargylic acid |
| EINECS: | 211-285-8 |
| Density: | 1.24 g/cm3 |
| Melting Point: | 135-137 °C(lit.) |
| Boiling Point: | 302.6 °C at 760 mmHg |
| Flash Point: | 151 °C |
| Solubility: | freely soluble |
| Appearance: | Slightly beige crystalline powder. |
| Hazard Symbols: |
|
| Risk Codes: | R36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 1.12270 |
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| Conditions | Yield |
|---|---|
| With potassium carbonate In dimethyl sulfoxide at 50℃; under 760.051 Torr; for 24h; Catalytic behavior; Reagent/catalyst; Temperature; | 100% |
| With caesium carbonate In dimethyl sulfoxide at 50℃; under 760.051 Torr; for 16h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature; Sealed tube; | 99% |
| With caesium carbonate In dimethyl sulfoxide at 50℃; under 750.075 Torr; for 12h; Reagent/catalyst; Time; Schlenk technique; | 99.1% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; phenylacetylene With diethoxymethylane; potassium tert-butylate at 40℃; for 2h; Schlenk technique; Stage #2: With hydrogenchloride In water Reagent/catalyst; Schlenk technique; | 98% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; diethoxy(methyl)(phenylethynyl)silane With potassium tert-butylate at 40℃; for 2h; Schlenk technique; Stage #2: With hydrogenchloride In water Reagent/catalyst; Schlenk technique; | 98% |
- 637-44-5
phenylpropyolic acid
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 0.5h; | 97% |
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,4-di(diphenylphosphino)-butane In dimethyl sulfoxide at 50℃; for 5h; Sonogashira coupling; Sealed flask; | 96% |
| With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine In N,N-dimethyl-formamide for 5h; Sonogashira Cross-Coupling; Inert atmosphere; | 65% |
| With cesium hydroxide In water at 60℃; for 12h; Sonogashira coupling; Inert atmosphere; | 58% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; 1-Phenyl-2-(trimethylsilyl)acetylene With cesium fluoride In dimethyl sulfoxide at 20℃; for 3h; Schlenk technique; Stage #2: With hydrogenchloride In water at 0℃; pH=> 1; Reagent/catalyst; Solvent; | 96% |
| With 18-crown-6 ether; cesium fluoride In dimethyl sulfoxide at 30℃; under 760.051 Torr; for 20h; Schlenk technique; | 94% |
| Conditions | Yield |
|---|---|
| With water In pentane addn. of a mixture (1:3) of water and pentane under Ar at room temperature; removing solvent and volatile compound (PhCCCO2H) by vac. condensation;; | A 94.3% B 89.6% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 35℃; for 24h; Sonogashira Cross-Coupling; | 93% |
| With 2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl; tris-(dibenzylideneacetone)dipalladium(0); tetra-n-butylammoniumfluoride trihydrate In 1-methyl-pyrrolidin-2-one; water at 50℃; for 4h; | 42% |
| With 2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl; bis(η3-allyl-μ-chloropalladium(II)); tetra-n-butylammoniumfluoride trihydrate In 1-methyl-pyrrolidin-2-one; water at 50℃; for 16h; Inert atmosphere; | |
| With tetrakis(triphenylphosphine) palladium(0); 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide for 24h; |
- 637-44-5
phenylpropyolic acid
| Conditions | Yield |
|---|---|
| Stage #1: C15H20O2Si; carbon tetrabromide In methanol at 20℃; for 0.5h; Irradiation; Stage #2: In methanol at 20℃; for 5h; | 92% |
- 637-44-5
phenylpropyolic acid
| Conditions | Yield |
|---|---|
| With carbon tetrabromide In isopropyl alcohol for 1.5h; Heating; | 91% |
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Chemistry
Molecule structure of Phenylpropiolic acid (CAS NO.637-44-5):
IUPAC Name: 3-Phenylprop-2-ynoic acid
Molecular Weight: 146.14274 [g/mol]
Molecular Formula: C9H6O2
Index of Refraction: 1.602
Molar Refractivity: 40.3 cm3
Molar Volume: 117.3 cm3
Surface Tension: 57.5 dyne/cm
Density: 1.24 g/cm3
Melting Point: 135-137 °C(lit.)
Flash Point: 151 °C
Enthalpy of Vaporization: 57.32 kJ/mol
Boiling Point: 302.6 °C at 760 mmHg
Storage Temp.: 0-6 °C
Water Solubility: freely soluble
Vapour Pressure: 0.000433 mmHg at 25 °C
XLogP3-AA: 2
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 146.036779
MonoIsotopic Mass: 146.036779
Topological Polar Surface Area: 37.3
Heavy Atom Count: 11
Canonical SMILES: C1=CC=C(C=C1)C#CC(=O)O
InChI: InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
InChIKey: XNERWVPQCYSMLC-UHFFFAOYSA-N
EINECS: 211-285-8
Product Categories: Aromatic Propionic Acids; Acetylenes; Acetylenic Alcohols & Their Derivatives; Diyne Compounds (LB Films); Functional Materials; LB Films; Acetylenic Carboxylic Acids & Their Derivatives
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
HazardClass: IRRITANT
HS Code: 29163900
Specification
Phenylpropiolic acid (CAS NO.637-44-5) is also named as 2-Propynoic acid, 3-phenyl- ; 3-Phenylpropiolic acid ; 3-Phenylpropynoic acid ; AI3-17875 ; NSC 13669 ; Phenylacetylene monocarboxylic acid ; Phenylacetylenecarboxylic acid
; Phenylpropynoic acid ; Propiolic acid, 3-phenyl- ; Propiolic acid, phenyl- (8CI) . Phenylpropiolic acid (CAS NO.637-44-5) is white to slightly beige fine crystalline powder. When heated with water to 120 °C, it yields phenylacetylene (C6H5CCH).