Basic information
- Name:
Benzene,(2-isocyanatoethyl)-
- Superlist Name:
- Phenethyl isocyanate
- CAS No.:
1943-82-4
- Molecular Structure:
- Formula:
- C9H9NO
- Molecular Weight:
- 147.17
- Synonyms:
- Isocyanicacid, phenethyl ester (6CI,7CI,8CI);Phenethyl alcohol, isocyanate (5CI);(2-Isocyanatoethyl)benzene;2-Phenylethyl isocyanate;b-Phenylethyl isocyanate;
- Density:
- 0.97 g/cm3
- Boiling Point:
- 228.5 °C at 760 mmHg
- Flash Point:
- 67.4 °C
- Solubility:
- Decomposes in water
- Appearance:
- Clear colourless liquid
- Hazard Symbols:
T;
C;
N- Risk Codes:
- 22-23-35-42/43-51/53-25
- Safety Description:
- 23-26-36/37/39-43-45-61-43A Details
- Transport Information:
- UN 2206 6.1/PG 3
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Specification
The Benzene,(2-isocyanatoethyl)-, 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. It has the systematic name of (2-isocyanatoethyl)benzene. This chemical is a kind of colorless to yellow liquid. And the main use of this chemical is for intermediate of Glimepiride tablets.
Physical properties of Benzene,(2-isocyanatoethyl)-: (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.
Preparation: this chemical 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%.
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Uses of Benzene,(2-isocyanatoethyl)-: it 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%.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,(2-isocyanatoethyl)- is harmful if swallowed. This chemical 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.)
You can still convert the following datas into molecular structure:
(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
