Phenethyl isocyanate

1. Introduction of Phenethyl isocyanate
Phenethyl isocyanate with CAS registry number 1943-82-4, belongs to the following product categories: (1)Aromatic Isocyanates; (2)Isocyanates; (3)Phenyls & Phenyl-Het; (4)Nitrogen Compounds; (5)Organic Building Blocks. Phenethyl isocyanate is also called Benzene,(2-isocyanatoethyl)-, (2-isocyanatoethyl)benzene. Phenethyl isocyanate is a kind of colorless to yellow liquid. In addition,  And the main use of Phenethyl isocyanate is for intermediate of Glimepiride tablets.

2. Properties of Phenethyl isocyanate
(1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 116.67; (6)ACD/BCF (pH 7.4): 116.67; (7)ACD/KOC (pH 5.5): 1049.87; (8)ACD/KOC (pH 7.4): 1049.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 45.37 cm³; (15)Molar Volume: 150.7 cm³; (16)Polarizability: 17.98×10^-24cm³; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 0.97 g/cm³; (19)Flash Point: 67.4 °C; (20)Enthalpy of Vaporization: 46.51 kJ/mol; (21)Boiling Point: 228.5 °C at 760 mmHg; (22)Vapour Pressure: 0.073 mmHg at 25°C.

3. Structure Descriptors of Phenethyl isocyanate
(1)SMILES: O=C=N/CCc1ccccc1
(2)InChI: InChI=1/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
(3)InChIKey: HACRKYQRZABURO-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
(5)Std. InChIKey: HACRKYQRZABURO-UHFFFAOYSA-N

4. Safety Information of Phenethyl isocyanate
Hazard Symbols:T;C;N
Risk Codes:
R22:Harmful if swallowed.
R23 :Toxic by inhalation. 
R35:Causes severe burns. 
R42/43:May cause sensitization by inhalation and skin contact. 
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R25 :Toxic if swallowed.
Safety Description:
S23:Do not breathe vapour. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S43:In case of fire use ... (there follows the type of fire-fighting equipment to be used.) 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S61:Avoid release to the environment. Refer to special instructions / safety data sheets. 
S43:In case of fire use ... (there follows the type of fire-fighting equipment to be used.)

5. Preparation of Phenethyl isocyanate
Phenethyl isocyanate can be prepared by phenethyl-oxalamic acid. This reaction will need reagents (NH₄)₂S₂O₈, AgNO₃, CuSO₄ and solvent hexane, H₂O. The reaction time is 3 hour(s) with reaction temperature of 40 ℃. The yield is about 84%.

6. Use of Phenethyl isocyanate
Phenethyl isocyanate can be used to produce C₉H₁₀NO₄S(1-)^.K(1+). This reaction will need reagent potassium mηbisulfite and solvents dioxane, H₂O. The yield is about 96%.

7. Other detail of Phenethyl isocyanate
When you are using this chemical, please be cautious about it as the following:
Phenethyl isocyanate is harmful if swallowed. Phenethyl isocyanate is toxic by inhalation. And it may cause severe burns. It is toxic if swallowed. It may also cause sensitization by inhalation and skin contact. It is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so avoid release it to the environment. Refer to special instructions / safety data sheets. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of fire use ... (there follows the type of fire-fighting equipment to be used.) In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)