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CAS No.: | 33375-06-3 |
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Name: | (R)-(+)-1-Phenylethyl isocyanate |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C9H9NO |
Molecular Weight: | 147.177 |
Synonyms: | Benzene,(1-isocyanatoethyl)-, (R)-;((1R)-1-Isocyanatoethyl)benzene;(+)-(R)-a-Phenethyl isocyanate;(+)-1-Phenylethyl isocyanate;(+)-a-Methylbenzyl isocyanate;(+)-a-Phenylethyl isocyanate;(R)-(+)-a-Methylbenzyl isocyanate;(R)-1-Phenylethyl isocyanate;(R)-a-Methylbenzyl isocyanate;(R)-a-Phenylethyl isocyanate; |
EINECS: | 251-485-2 |
Density: | 0.982 g/cm3 |
Boiling Point: | 204.1 °C at 760 mmHg |
Flash Point: | 65.6 °C |
Solubility: | Decomposition |
Appearance: | Colorless to light yellow liquid |
Hazard Symbols: | Xn, T+, T |
Risk Codes: | 36/37/38-42-26-23/24/25 |
Safety: | 23-26-45-24/25-38-36/37/39-7/9 |
Transport Information: | UN 2206 6.1/PG 2 |
PSA: | 29.43000 |
LogP: | 2.08340 |
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The Benzene,[(1R)-1-isocyanatoethyl]-, with CAS registry number 33375-06-3, belongs to the following product categories: (1)chiral; (2)Isocyanates (Chiral); (3)Analytical Chemistry; (4)Chiral Building Blocks; (5)e.e. / Absolute Configuration Determination (NMR); (6)e.e. Determination (HPLC Labeling Reagents); (7)Enantiomer Excess & Absolute Configuration Determination; (8)for Resolution of Alcohols & Thiols; (9)for Resolution of Bases; (10)Optical Resolution; (11)Synthetic Organic Chemistry. It has the systematic name of [(1R)-1-isocyanatoethyl]benzene. This chemical is a kind of colorless to light yellow liquid. And it should be stored at the temperature of 2-8°C.
Physical properties of Benzene,[(1R)-1-isocyanatoethyl]-: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 103.5; (6)ACD/BCF (pH 7.4): 103.5; (7)ACD/KOC (pH 5.5): 963.6; (8)ACD/KOC (pH 7.4): 963.6; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 45.19 cm3; (15)Molar Volume: 149.9 cm3; (16)Polarizability: 17.91×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 65.6 °C; (20)Enthalpy of Vaporization: 44.03 kJ/mol; (21)Boiling Point: 204.1 °C at 760 mmHg; (22)Vapour Pressure: 0.268 mmHg at 25°C.
Uses of Benzene,[(1R)-1-isocyanatoethyl]-: it can be used to produce (1-phenyl-ethyl)-carbamic acid quinolin-8-yl ester. This reaction will need reagent Et3N and solvent diethyl ether. The reaction time is 2 day(s). The yield is about 58%.
When you are using this chemical, please be cautious about it as the following:
The Benzene,[(1R)-1-isocyanatoethyl]- irritates to eyes, respiratory system and skin. This chemical is toxic by inhalation, in contact with skin and if swallowed and very toxic by inhalation. And it may cause sensitization by inhalation. When use it, do not breathe vapour and avoid contact with skin and eyes. You should wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. you should keep its container tightly closed in a well-ventilated place. 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\[C@@H](c1ccccc1)C
(2)InChI: InChI=1/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
(3)InChIKey: JJSCUXAFAJEQGB-MRVPVSSYBE
(4)Std. InChI: InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
(5)Std. InChIKey: JJSCUXAFAJEQGB-MRVPVSSYSA-N