(S)-2-ISOCYANATO-3-PHENYLPROPIONIC ACID METHYL ESTER

The Benzenepropanoic acid, α-isocyanato-,methyl ester, (αS)-, with the CAS registry number 40203-94-9, is also known as L-Phenylalanine, N-carbonyl-, methyl ester. It belongs to the product categories of Pharmacetical; Chiral Building Blocks; Isocyanates (Chiral); Synthetic Organic Chemistry; Chiral Building Blocks; Isocyanates; Organic Building Blocks. This chemical's molecular formula is C₁₁H₁₁NO₃ and formula weight is 205.21. What's more, its IUPAC name is called methyl 2-isocyanato-3-phenylpropanoate.

Physical properties of Benzenepropanoic acid, α-isocyanato-,methyl ester, (αS)-: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.1; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 132.96; (6)ACD/BCF (pH 7.4): 132.96; (7)ACD/KOC (pH 5.5): 1152.82; (8)ACD/KOC (pH 7.4): 1152.82; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 56.65 cm³; (14)Molar Volume: 186 cm³; (15)Surface Tension: 39.6 dyne/cm; (16)Density: 1.1 g/cm³; (17)Melting Point: 23 °C; (18)Flash Point: 127.1 °C; (19)Enthalpy of Vaporization: 53.24 kJ/mol; (20)Boiling Point: 292.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00178 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C(CC1=CC=CC=C1)N=C=O
(2)InChI: InChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
(3)InChIKey: JOTMMIYKEOOTNZ-UHFFFAOYSA-N