BENZYL CYANOFORMATE

The Carbonocyanidic acid, phenylmethylester, with the CAS registry number 5532-86-5 and EINECS registry number 226-880-8, has the systematic name of benzyl carbonocyanidate. It is also called Benzyl cyanoformate. And the molecular formula of the chemical is C₉H₇NO₂.

The characteristics of Carbonocyanidic acid, phenylmethylester are as followings: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 8.35; (6)ACD/BCF (pH 7.4): 8.35; (7)ACD/KOC (pH 5.5): 159.03; (8)ACD/KOC (pH 7.4): 159.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Ų; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 42.12 cm³; (15)Molar Volume: 135.6 cm³; (16)Polarizability: 16.69×10^-24cm³; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.188 g/cm³; (19)Flash Point: 104.4 °C; (20)Enthalpy of Vaporization: 48.35 kJ/mol; (21)Boiling Point: 246.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0272 mmHg at 25°C.

Uses of Carbonocyanidic acid, phenylmethylester: It can react with 4-benzyloxy-1-methyl-1,5-dihydro-pyrrol-2-one to produce 3-benzyloxy-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-2-carboxylic acid benzyl ester. This reaction will need reagent n-BuLi, and the menstruum tetrahydrofuran, hexane. And the yield is about 77%.

You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed, and it may also cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. And if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CC(=O)OCc1ccccc1
(2)InChI: InChI=1/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2
(3)InChIKey: GDZIODIYBLTRRJ-UHFFFAOYAA