(S)-(-)-1-Phenylethyl isocyanate supplier

Name
(S)-(-)-1-Phenylethyl isocyanate
EINECS 238-698-6
CAS No. 14649-03-7
Article Data28
CAS DataBase
Density 0.982 g/cm³
Solubility decomposes in water
Melting Point 65 °C
Formula C₉H₉NO
Boiling Point 204.089 °C at 760 mmHg
Molecular Weight 147.177
Flash Point 65.556 °C
Transport Information UN 2206
Appearance Colorless to light yellow liquid
Safety 23-26-36-45-24/25
Risk Codes 36/37/38-42-26
Molecular Structure
Hazard Symbols Xn; T+
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;
PSA 29.43000
LogP 2.08340

(S)-(-)-1-Phenylethyl isocyanate Specification

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

Product Name

(S)-(-)-1-Phenylethyl isocyanate

(S)-(-)-1-Phenylethyl isocyanate Specification

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