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| CAS No.: | 76469-88-0 |
|---|---|
| Name: | Methyl 4-(cyanomethyl)benzoate |
| Article Data: | 35 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H9 N O2 |
| Molecular Weight: | 175.187 |
| Synonyms: | p-Toluicacid, a-cyano-, methyl ester (7CI);4-Cyanomethylbenzoic acid methyl ester; Methyl 4-cyanomethylbenzoate; Methylp-(cyanomethyl)benzoate; Methyl a-cyano-p-toluate; [p-(Methoxycarbonyl)phenyl]acetonitrile |
| Density: | 1.141g/cm3 |
| Melting Point: | 64 ºC |
| Boiling Point: |
110 °C0.2 mm Hg(lit.) |
| Flash Point: | 145.9°C |
| Hazard Symbols: |
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 50.09000 |
| LogP: | 1.53928 |
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 6011-14-9
2-aminoacetonitrile hydrochloride
- 99768-12-4
4-methoxycarbonylphenylboronic acid
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| With sodium nitrite In water; 1,2-dichloro-ethane at 100℃; for 24h; Schlenk technique; | 90% |
- 107-14-2
chloroacetonitrile
- 99768-12-4
4-methoxycarbonylphenylboronic acid
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; sodium carbonate In 1,4-dioxane; water at 60℃; for 12h; Inert atmosphere; Sealed tube; | 87% |
| With nickel(II) nitrate hexahydrate; potassium carbonate; 4,4'-di-tert-butyl-2,2'-bipyridine; sodium iodide In 1,4-dioxane at 80℃; for 12h; Suzuki Coupling; Inert atmosphere; Sealed tube; | 80% |
- 6908-41-4
4-(methoxycarbonyl)benzyl alcohol
- 151-50-8
potassium cyanide
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| Stage #1: 4-(methoxycarbonyl)benzyl alcohol With methanesulfonyl chloride; triethylamine In dichloromethane at 0 - 20℃; for 15h; Stage #2: potassium cyanide With 18-crown-6 ether In acetonitrile at 20℃; for 40h; | 86% |
- 2417-72-3
Methyl 4-(bromomethyl)benzoate
- 151-50-8
potassium cyanide
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| In ethanol Substitution; Heating; | 81% |
| In ethanol for 24h; Heating; | 76% |
| In ethanol; water for 3h; Heating; | 74% |
| In ethanol; water for 3.25h; Heating / reflux; |
- 60-29-7
diethyl ether
- 34040-64-7
p-methyloxycarbonylbenzyl chloride
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| In ethanol; water | 80% |
- 34040-64-7
p-methyloxycarbonylbenzyl chloride
- 143-33-9
sodium cyanide
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 20℃; for 3h; | 79% |
- 7677-24-9
trimethylsilyl cyanide
- 2417-72-3
Methyl 4-(bromomethyl)benzoate
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| Stage #1: trimethylsilyl cyanide With tetrabutyl ammonium fluoride for 1h; Stage #2: Methyl 4-(bromomethyl)benzoate In acetonitrile at 80℃; for 1h; | 68.7% |
| With tetrabutyl ammonium fluoride In acetonitrile at 25℃; for 12h; |
- 773837-37-9
sodium cyanide
- 2417-72-3
Methyl 4-(bromomethyl)benzoate
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| With tetra-(n-butyl)ammonium iodide In acetonitrile Inert atmosphere; Reflux; | 65% |
| In methanol; water for 1.25h; Kolbe nitrile synthesis; Reflux; | 60% |
| With N-benzyl-N,N,N-triethylammonium chloride In dichloromethane; water |
- 67-56-1
methanol
- 201230-82-2
carbon monoxide
- 865-34-9
lithium methanolate
- 140-53-4
p-chlorobenzyl cyanide
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
| Conditions | Yield |
|---|---|
| With 1,1'-bis-(diphenylphosphino)ferrocene; 5 mol% Pd/C; sodium fluoride In 1,4-dioxane at 150℃; Inert atmosphere; | 64% |
| Conditions | Yield |
|---|---|
| In methanol; water for 5h; Reflux; | 58.6% |
| In methanol; water for 5h; Reflux; Inert atmosphere; | |
| In methanol; water for 5h; Inert atmosphere; Reflux; |
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Chemistry
Molecular Structure of Methyl 4-(cyanomethyl)benzoate (76469-88-0):
Systematic Name: Methyl 4-(cyanomethyl)benzoate
Molecular Formula: C10H9NO2
Molecular Weight: 175.184
H bond acceptors: 3
H bond donors: 0
Freely Rotating Bonds: 3
SMILES: N#CCc1ccc(cc1)C(=O)OC
InChI: InChI=1/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
InChIKey: XRZGMNGGCZTNGE-UHFFFAOYAO
Index of Refraction: 1.53
Molar Refractivity: 47.48 cm3
Molar Volume: 153.5 cm3
Surface Tension: 44.7 dyne/cm
Density: 1.141 g/cm3
Flash Point: 145.9
Melting Point: 55-58 °C(lit.)
Boiling Point: 312.9 °C at 760 mmHg
Enthalpy of Vaporization: 55.39 kJ/mol
Vapour Pressure: 0.000513 mmHg at 25 °C
Water Solubility: 2021 mg/L at 25 °C
Safety Profile
Safety Information of Methyl 4-(cyanomethyl)benzoate (76469-88-0):
Hazard Codes: Xi .gif){kind=small}
Risk Statements: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
WGK Germany: 3
Specification
Methyl 4-(cyanomethyl)benzoate (76469-88-0) is also called for 4-(Cyanomethyl)benzoic acid methyl ester , used as organic intermediate raw material.