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CAS No.: | 68432-92-8 |
---|---|
Name: | 3-CYANOMETHYLBENZOIC ACID METHYL ESTER |
Article Data: | 46 |
Molecular Structure: | |
Formula: | C10H9NO2 |
Molecular Weight: | 175.187 |
Synonyms: | 3-Cyanomethylbenzoicacid methyl ester;Methyl 3-(cyanomethyl)benzoate;Methylm-(cyanomethyl)benzoate; |
Density: | 1.141 g/cm3 |
Boiling Point: | 314.059 °C at 760 mmHg |
Flash Point: | 146.515 °C |
PSA: | 50.09000 |
LogP: | 1.53928 |
trimethylsilyl cyanide
3-methoxycarbonylbenzyl bromide
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 60℃; for 15h; | 98% |
With tetrabutyl ammonium fluoride In acetonitrile for 20h; Heating / reflux; | 43% |
potassium cyanide
3-methoxycarbonylbenzyl bromide
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
With 18-crown-6 ether In acetonitrile for 24h; Heating / reflux; | 96% |
With 18-crown-6 ether In acetonitrile for 24h; Ambient temperature; | 92% |
With 18-crown-6 ether In acetonitrile at 20℃; for 40h; | 91% |
In ethanol at 60℃; | 68% |
3-methoxycarbonylbenzyl bromide
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
In acetonitrile | 91% |
In dimethyl sulfoxide | |
In N,N-dimethyl-formamide |
Conditions | Yield |
---|---|
With 18-crown-6 ether In acetonitrile at 20℃; for 72h; | 91% |
With 18-crown-6 ether In acetonitrile at 20℃; for 72h; | 91% |
In methanol; water for 5h; Reflux; Inert atmosphere; | 1 g |
sodium cyanide
3-methoxycarbonylbenzyl bromide
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 20℃; | 89% |
In N,N-dimethyl-formamide at 20℃; | 89% |
In water; N,N-dimethyl-formamide at 75℃; for 5h; Inert atmosphere; | 85% |
sodium cyanide
3-methoxycarbonylbenzyl bromide
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
In water; N,N-dimethyl-formamide at 75℃; for 5h; | 70% |
In water; N,N-dimethyl-formamide at 75℃; for 5h; | 70% |
Stage #1: sodium cyanide; 3-methoxycarbonylbenzyl bromide In water; N,N-dimethyl-formamide at 75℃; for 5h; Stage #2: With water In N,N-dimethyl-formamide | 70% |
4-isoxazoleboronic acid pinacol ester
methyl 3-bromobenzoate
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
With potassium fluoride; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In dimethyl sulfoxide at 130℃; for 18h; Suzuki Coupling; Inert atmosphere; Sealed tube; | 69% |
3-azido-2-methylbut-3-en-2-ol
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
With 2,6-dimethylpyridine In acetonitrile at 20℃; for 4h; | 65% |
3-bromomethylbenzoyl chloride
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 91 percent / 18-crown-6 / acetonitrile / 40 h / 20 °C View Scheme |
3-Methylbenzoyl chloride
methyl 3-cyanomethylbenzoate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: Br2 / 0.5 h / 180 °C 2: 91 percent / 18-crown-6 / acetonitrile / 40 h / 20 °C View Scheme |
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The CAS register number of Benzoicacid, 3-(cyanomethyl)-, methyl ester is 68432-92-8. It also can be called as Methylm-(cyanomethyl)benzoate and the systematic name about this chemical is methyl 3-(cyanomethyl)benzoate. The molecular formula about this chemical is C10H9NO2 and the molecular weight is 175.18. It belongs to the following product categorie which include Aromatic Esters.
Physical properties about Benzoicacid, 3-(cyanomethyl)-, methyl ester are: (1)ACD/LogP: 1.34; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 7; (5)ACD/BCF (pH 7.4): 7; (6)ACD/KOC (pH 5.5): 142; (7)ACD/KOC (pH 7.4): 142; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 50.09 Å2; (11)Index of Refraction: 1.531; (12)Molar Refractivity: 47.489 cm3; (13)Molar Volume: 153.527 cm3; (14)Polarizability: 18.826x10-24cm3; (15)Surface Tension: 44.719 dyne/cm; (16)Density: 1.141 g/cm3; (17)Flash Point: 146.515 °C; (18)Enthalpy of Vaporization: 55.519 kJ/mol; (19)Boiling Point: 314.059 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cc(ccc1)C(=O)OC
(2)InChI: InChI=1/C10H9NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5H2,1H3
(3)InChIKey: XSNUGLQVCGENEM-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5H2,1H3
(5)Std. InChIKey: XSNUGLQVCGENEM-UHFFFAOYSA-N