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Benzyl N-hydroxycarbamate

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Name

Benzyl N-hydroxycarbamate

EINECS N/A
CAS No. 3426-71-9 Density 1.265 g/cm3
PSA 58.56000 LogP 1.69290
Solubility N/A Melting Point 65-70 °C
Formula C8H9NO3 Boiling Point 373.4 °C at 760 mmHg
Molecular Weight 167.164 Flash Point 179.6 °C
Transport Information N/A Appearance White Crystalline Solid
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 3426-71-9 (BENZYL N-HYDROXYCARBAMATE) Hazard Symbols N/A
Synonyms

Carbamicacid, hydroxy-, benzyl ester (6CI,7CI,8CI);Carbamic acid, hydroxy-,phenylmethyl ester (9CI);Benzyl N-hydroxycarbamate;N-Benzyloxycarbonylhydroxylamine;N-Hydroxycarbamic acid benzyl ester;NSC528506;

Article Data 27

Benzyl N-hydroxycarbamate Specification

The Benzyl N-hydroxycarbamate, with the CAS registry number 3426-71-9, has the systematic name and IUPAC name of benzyl N-hydroxycarbamate. It is a kind of white crystal solid,and belongs to the following categories: Anilines, Aromatic Amines and Nitro Compounds; Miscellaneous Reagents; Hydroxylamines; Hydroxylamines (N-Substituted). What's more, while dealing with the chemical, you should be cautious: Do not breathe dust. and avoid contact with skin and eyes. And the molecular formula of the chemical is C8H9NO3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.47; (6)ACD/BCF (pH 7.4): 6.37; (7)ACD/KOC (pH 5.5): 132.41; (8)ACD/KOC (pH 7.4): 130.36; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 42.7 cm3; (15)Molar Volume: 132 cm3; (16)Polarizability: 16.93×10-24cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.265 g/cm3; (19)Flash Point: 179.6 °C; (20)Enthalpy of Vaporization: 65.47 kJ/mol; (21)Boiling Point: 373.4 °C at 760 mmHg; (22)Vapour Pressure: 3.09E-06 mmHg at 25°C.

Preparation of Benzyl N-hydroxycarbamate: This chemical can be prepared by carbonochloridic acid benzyl ester. The reaction will need reagent NH2OH.HCl, K2CO3, and the menstruum diethyl ether and H2O. And the yield is about 16%. 

Uses of Benzyl N-hydroxycarbamate: It can react with cyclohepta-1,3-diene to produce 6-oxa-7-aza-bicyclo[3.2.2]non-8-ene-7-carboxylic acid benzyl ester. This reaction will need reagent Me4NIO4, and the menstruum CH2Cl2. The reaction time is 1.5 hours with Ambient temperature, and the yield is about 90%.  

 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCc1ccccc1)NO
(2)InChI: InChI=1/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)
(3)InChIKey: PQBSPTAPCMSZAA-UHFFFAOYAF

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