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Carbamic acid,N-(cyanomethyl)-, phenylmethyl ester

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Name

Carbamic acid,N-(cyanomethyl)-, phenylmethyl ester

EINECS N/A
CAS No. 3589-41-1 Density 1.181 g/cm3
PSA 62.12000 LogP 1.82728
Solubility N/A Melting Point 61-63 °C(lit.)
Formula C10H10N2O2 Boiling Point 376.4 °C at 760 mmHg
Molecular Weight 190.202 Flash Point 181.5 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 3589-41-1 (N-CARBOBENZOXYAMINOACETONITRILE) Hazard Symbols HarmfulXn
Synonyms

Carbamicacid, (cyanomethyl)-, benzyl ester (6CI,7CI,8CI);Carbamic acid,(cyanomethyl)-, phenylmethyl ester (9CI);(Cyanomethyl)carbamic acid benzylester;2-Benzyloxycarbonylaminoacetonitrile;Benzyl cyanomethylcarbamate;NSC54758;

Article Data 33

Carbamic acid,N-(cyanomethyl)-, phenylmethyl ester Specification

The Carbamic acid,N-(cyanomethyl)-, phenylmethyl ester, with the CAS registry number 3589-41-1, has the systematic name of benzyl (cyanomethyl)carbamate. It belongs to the following product categories: C10 to C27; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C10H10N2O2.

The characteristics of Carbamic acid,N-(cyanomethyl)-, phenylmethyl ester are as followings: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.85; (6)ACD/BCF (pH 7.4): 4.83; (7)ACD/KOC (pH 5.5): 107.74; (8)ACD/KOC (pH 7.4): 107.28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.33 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 50.35 cm3; (15)Molar Volume: 160.9 cm3; (16)olarizability: 19.96×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.181 g/cm3; (19)Flash Point: 181.5 °C; (20)Enthalpy of Vaporization: 62.41 kJ/mol; (21)Boiling Point: 376.4 °C at 760 mmHg; (22)Vapour Pressure: 7.24E-06 mmHg at 25°C.

Preparation of Carbamic acid,N-(cyanomethyl)-, phenylmethyl ester: This chemical can be prepared by carbonochloridic acid benzyl ester and glycine nitrile; hydrogen sulfate. The reaction will need reagent KHCO3, and the menstruum H2O and dioxane. The reaction temperature of 0°C, and the yield is about 97%. 

Uses of Carbamic acid,N-(cyanomethyl)-, phenylmethyl ester: It can react with propane-1-thiol to produce (Benzyloxycarbonylamino)thioacetimidsaeure-propylester hydrochlorid. This reaction will need reagent gaseous HCl, and the menstruum diethyl ether. The reaction temperature is -5°C, and the yield is about 90%.    


 
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better wear suitable protective clothing. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCNC(=O)OCc1ccccc1
(2)InChI: InChI=1/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)
(3)InChIKey: DVUXKEFDAGQPQU-UHFFFAOYAN

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