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Cas Database

Name	Methyl 4-(cyanomethyl)benzoate	EINECS	N/A
CAS No.	76469-88-0	Density	1.141g/cm³
PSA	50.09000	LogP	1.53928
Solubility	N/A	Melting Point	64 ºC
Formula	C10H9 N O2	Boiling Point	110 °C0.2 mm Hg(lit.)
Molecular Weight	175.187	Flash Point	145.9°C
Transport Information	N/A	Appearance	N/A
Safety	26-36	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols
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	Article Data	35

Methyl 4-(cyanomethyl)benzoate Synthetic route

: 6011-14-9
2-aminoacetonitrile hydrochloride

: 99768-12-4
4-methoxycarbonylphenylboronic acid

: 76469-88-0
methyl 4-(cyanomethyl)benzoate

Conditions

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

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

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

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

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

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

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

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

Conditions	Yield
With 1,1'-bis-(diphenylphosphino)ferrocene; 5 mol% Pd/C; sodium fluoride In 1,4-dioxane at 150℃; Inert atmosphere;	64%

: potassium cyanide

: 2417-72-3
Methyl 4-(bromomethyl)benzoate

: 76469-88-0
methyl 4-(cyanomethyl)benzoate

Conditions

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;

Methyl 4-(cyanomethyl)benzoate Chemical Properties

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

Methyl 4-(cyanomethyl)benzoate Safety Profile

Safety Information of Methyl 4-(cyanomethyl)benzoate (76469-88-0):
Hazard Codes: Xi
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

Methyl 4-(cyanomethyl)benzoate Specification

Methyl 4-(cyanomethyl)benzoate (76469-88-0) is also called for 4-(Cyanomethyl)benzoic acid methyl ester , used as organic intermediate raw material.

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