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Cas Database

Name	Benzoicacid, 3-(cyanomethyl)-, methyl ester	EINECS	N/A
CAS No.	68432-92-8	Density	1.141 g/cm³
PSA	50.09000	LogP	1.53928
Solubility	N/A	Melting Point	N/A
Formula	C₁₀H₉NO₂	Boiling Point	314.059 °C at 760 mmHg
Molecular Weight	175.187	Flash Point	146.515 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	3-Cyanomethylbenzoicacid methyl ester;Methyl 3-(cyanomethyl)benzoate;Methylm-(cyanomethyl)benzoate;	Article Data	46

Benzoicacid, 3-(cyanomethyl)-, methyl ester Synthetic route

: 7677-24-9
trimethylsilyl cyanide

: 1129-28-8
3-methoxycarbonylbenzyl bromide

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 60℃; for 15h;	98%
With tetrabutyl ammonium fluoride In acetonitrile for 20h; Heating / reflux;	43%

: 151-50-8
potassium cyanide

: 1129-28-8
3-methoxycarbonylbenzyl bromide

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

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%

: 1129-28-8
3-methoxycarbonylbenzyl bromide

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

Conditions	Yield
In acetonitrile	91%
In dimethyl sulfoxide
In N,N-dimethyl-formamide

: potassium cyanide

: 1129-28-8
3-methoxycarbonylbenzyl bromide

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

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

: 773837-37-9
sodium cyanide

: 1129-28-8
3-methoxycarbonylbenzyl bromide

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

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%

: 143-33-9
sodium cyanide

: 1129-28-8
3-methoxycarbonylbenzyl bromide

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

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%

: 928664-98-6
4-isoxazoleboronic acid pinacol ester

: 618-89-3
methyl 3-bromobenzoate

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

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%

: 1624363-23-0
3-azido-2-methylbut-3-en-2-ol

: 3-(methoxycarbonyl)benzenediazonium tetrafluoroborate

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

Conditions	Yield
With 2,6-dimethylpyridine In acetonitrile at 20℃; for 4h;	65%

: 54267-06-0
3-bromomethylbenzoyl chloride

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 91 percent / 18-crown-6 / acetonitrile / 40 h / 20 °C View Scheme

: 1711-06-4
3-Methylbenzoyl chloride

: 68432-92-8
methyl 3-cyanomethylbenzoate

Conditions

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

Benzoicacid, 3-(cyanomethyl)-, methyl ester Specification

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

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