Name: N-CARBOBENZOXYAMINOACETONITRILE
SKU: 3589-41-1

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Basic Information

Molecular Structure:
CAS No.:	3589-41-1
Name:	N-CARBOBENZOXYAMINOACETONITRILE
Article Data:	33

Formula:	C₁₀H₁₀N₂O₂
Molecular Weight:	190.202
Synonyms:	Carbamicacid, (cyanomethyl)-, benzyl ester (6CI,7CI,8CI);Carbamic acid,(cyanomethyl)-, phenylmethyl ester (9CI);(Cyanomethyl)carbamic acid benzylester;2-Benzyloxycarbonylaminoacetonitrile;Benzyl cyanomethylcarbamate;NSC54758;
Density:	1.181 g/cm³
Melting Point:	61-63 °C(lit.)
Boiling Point:	376.4 °C at 760 mmHg
Flash Point:	181.5 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	62.12000
LogP:	1.82728

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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