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Cas Database |
| Name |
Benzoic acid,4-ethynyl-, methyl ester |
EINECS | N/A |
| CAS No. | 3034-86-4 | Density | 1.11 g/cm3 |
| PSA | 26.30000 | LogP | 1.45450 |
| Solubility | Sparingly soluble in water (0.16 g/L at 25°C). | Melting Point |
103-105℃ |
| Formula | C10H8O2 | Boiling Point | 239.4 °C at 760 mmHg |
| Molecular Weight | 160.172 | Flash Point | 92 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 22-26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | Xi |
| Synonyms |
Benzoicacid, p-ethynyl-, methyl ester (7CI,8CI);4-(Methoxycarbonyl)phenylacetylene;Methylp-ethynylbenzoate;Methyl 4-ethynylbenzoate;4-Ethynylbenzoic acid methyl ester;p-Ethynylbenzoic acid methyl ester;methyl 4-ethynylbenzoate;benzoic acid, 4-ethynyl-, methyl ester;methyl 4-ethynylbenzoate; |
Article Data | 112 |
Benzoic acid,4-ethynyl-, methyl ester Synthetic route
- 33577-98-9
methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With potassium phosphate; potassium hydroxide In toluene for 0.0833333h; Reagent/catalyst; Time; Inert atmosphere; Reflux; | 100% |
| With sodium hydride In toluene at 110℃; | 98% |
| With potassium phosphate; potassium carbonate In toluene Inert atmosphere; | 92% |
- 75867-41-3
4-trimethylsilanylethynyl-benzoic acid methyl ester
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate In methanol for 2h; | 100% |
| With tetrabutyl ammonium fluoride In tetrahydrofuran at -20℃; for 0.5h; | 99% |
| With potassium carbonate In methanol; dichloromethane | 99% |
- 356759-39-2
(Z)-4-(β-bromovinyl)benzoic acid methyl ester
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide for 1h; microwave irradiation; | 99% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide for 0.0166667h; microwave irradiation; | |
| With sodium ethanolate In N,N-dimethyl-formamide at 120℃; for 12h; |
- 67-56-1
methanol
- 150969-54-3
ethyl 4-(trimethylsilylethynyl)benzoate
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate at 20℃; for 2h; | 99% |
| With potassium carbonate at 20℃; for 0.5h; | 91% |
| With potassium carbonate at 20℃; for 2h; | 90% |
| With potassium carbonate at 10 - 20℃; for 3.86667h; Inert atmosphere; Schlenk technique; | 12.3 g |
| Conditions | Yield |
|---|---|
| With Nonafluorobutanesulfonyl fluoride; tert-butylimino-tri(pyrrolidino)phosphorane In N,N-dimethyl-formamide at -10 - 20℃; | 97% |
- 619-44-3
methyl 4-iodobenzoate
- 1066-54-2
trimethylsilylacetylene
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: methyl 4-iodobenzoate; trimethylsilylacetylene With copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride for 24h; Stage #2: With potassium carbonate In methanol for 48h; | 91% |
| Stage #1: methyl 4-iodobenzoate; trimethylsilylacetylene With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; triphenylphosphine at 90℃; for 24h; Inert atmosphere; Stage #2: With potassium carbonate In methanol at 20℃; for 3h; Inert atmosphere; | 70% |
| Stage #1: methyl 4-iodobenzoate; trimethylsilylacetylene With copper(l) iodide; bis(triphenylphosphine)palladium(II)-chloride; triethylamine In tetrahydrofuran at 70℃; Inert atmosphere; Stage #2: With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 1h; |
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With methylmagnesium bromide In tetrahydrofuran; diethyl ether at -78 - 0℃; for 0.25h; Inert atmosphere; | 91% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 22℃; for 1h; | 86% |
- 90965-06-3
dimethyl 1-(1-diazo-2-oxopropyl)phosphonate
- 1571-08-0
methyl 4-formylbenzoate
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In methanol at 100℃; for 0.5h; | 84% |
| With potassium carbonate In tetrahydrofuran; methanol at 20℃; for 12h; | |
| With potassium carbonate In tetrahydrofuran; methanol at 20℃; | 23 mg |
- 619-42-1
4-methoxycarbonylphenyl bromide
- 1066-54-2
trimethylsilylacetylene
- 3034-86-4
4-ethynylbenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); diisopropylamine at 20℃; for 24.5h; Inert atmosphere; Reflux; | 83.1% |
| Stage #1: 4-methoxycarbonylphenyl bromide; trimethylsilylacetylene With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In tetrahydrofuran at 60℃; for 24h; Inert atmosphere; Stage #2: With methanol; potassium hydroxide In tetrahydrofuran at 20℃; for 0.5h; | 30% |
Benzoic acid,4-ethynyl-, methyl ester Specification
The Benzoic acid,4-ethynyl-, methyl ester, with the CAS registry number 3034-86-4, has the systematic name of methyl 4-ethynylbenzoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H8O2.
The characteristics of Benzoic acid,4-ethynyl-, methyl ester are as followings: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 37.76; (6)ACD/BCF (pH 7.4): 37.76; (7)ACD/KOC (pH 5.5): 468.22; (8)ACD/KOC (pH 7.4): 468.22; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 44.92 cm3; (15)Molar Volume: 143.7 cm3; (16)Polarizability: 17.81×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 92 °C; (20)Enthalpy of Vaporization: 47.62 kJ/mol; (21)Boiling Point: 239.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0403 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1ccc(C#C)cc1
(2)InChI: InChI=1/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
(3)InChIKey: JPGRSTBIEYGVNO-UHFFFAOYAK
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