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CAS No.: | 14649-03-7 |
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Name: | (S)-(-)-1-Phenylethyl isocyanate |
Article Data: | 28 |
Molecular Structure: | |
Formula: | C9H9NO |
Molecular Weight: | 147.177 |
Synonyms: | Benzene,(1-isocyanatoethyl)-, (S)-;Isocyanic acid, a-methylbenzyl ester, (-)- (8CI);((1S)-1-Isocyanatoethyl)benzene;(-)-(S)-a-Methylbenzyl isocyanate;(-)-(S)-a-Phenethyl isocyanate;(-)-(S)-a-Phenylethyl isocyanate;(-)-1-Phenethyl isocyanate;(-)-1-Phenylethyl isocyanate;(-)-a-Methylbenzyl isocyanate;(-)-a-Phenylethyl isocyanate;(S)-(-)-a-Methylbenzyl isocyanate;(S)-1-Phenethyl isocyanate;(S)-1-Phenyl-1-isocyanatoethane;(S)-1-Phenylethylisocyanate;(S)-a-Methylbenzylisocyanate;S-(-)-a-Phenylethyl isocyanate;[(S)-1-Isocyanatoethyl]benzene; |
EINECS: | 238-698-6 |
Density: | 0.982 g/cm3 |
Melting Point: | 65 °C |
Boiling Point: | 204.089 °C at 760 mmHg |
Flash Point: | 65.556 °C |
Solubility: | decomposes in water |
Appearance: | Colorless to light yellow liquid |
Hazard Symbols: | Xn; T+ |
Risk Codes: | 36/37/38-42-26 |
Safety: | 23-26-36-45-24/25 |
Transport Information: | UN 2206 |
PSA: | 29.43000 |
LogP: | 2.08340 |
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The Benzene,[(1S)-1-isocyanatoethyl]-, with CAS registry number 14649-03-7, belongs to the following product categories: (1)Chiral; (2)Analytical Chemistry; (3)Chiral Building Blocks; (4)e.e. / Absolute Configuration Determination (NMR); (5)e.e. Determination (HPLC Labeling Reagents); (6)Enantiomer Excess & Absolute Configuration Determination; (7)for Resolution of Alcohols & Thiols; (8)for Resolution of Bases; (9)Isocyanates (Chiral); (10)Optical Resolution; (11)Synthetic Organic Chemistry. It has the systematic name of [(1S)-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,[(1S)-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)Enthalpy of Vaporization: 44.03 kJ/mol; (19)Vapour Pressure: 0.268 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzene,[(1S)-1-isocyanatoethyl]- irritates to eyes, respiratory system and skin. And it may cause sensitization by inhalation, so avoid contact with skin and eyes. 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.
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-/m0/s1
(3)InChIKey: JJSCUXAFAJEQGB-QMMMGPOBBC
(4)Std. InChI: InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
(5)Std. InChIKey: JJSCUXAFAJEQGB-QMMMGPOBSA-N