CAS No.14649-03-7,(S)-(-)-1-Phenylethyl isocyanate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	14649-03-7
Name:	(S)-(-)-1-Phenylethyl isocyanate
Article Data:	28

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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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