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93778-88-2

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Basic Information
CAS No.: 93778-88-2
Name: (S)-(-)-2-ISOCYANATO-4-(METHYLTHIO)BUTYRIC ACID METHYL ESTER
Molecular Structure:
Molecular Structure of 93778-88-2 ((S)-(-)-2-ISOCYANATO-4-(METHYLTHIO)BUTYRIC ACID METHYL ESTER)
Formula: C7H11NO3S
Molecular Weight: 189.23
Synonyms: Butanoicacid, 2-isocyanato-4-(methylthio)-, methyl ester, (S)-;methyl N-(oxomethylidene)-L-methioninate;L-methionine, N-carbonyl-, methyl ester;Methyl N-(oxomethylene)-L-methioninate;(S)-(-)-2-Isocyanato-4-(methylthio)butyric Acid Methyl Ester;
Density: 1.15 g/cm3
Boiling Point: 270.1 °C at 760 mmHg
Flash Point: 117.1 °C
Hazard Symbols: Xi
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
PSA: 81.03000
LogP: 0.61690
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Specification

The Butanoic acid,2-isocyanato-4-(methylthio)-, methyl ester, (2S)-, with the CAS registry number 93778-88-2, has the systematic name of methyl N-(oxomethylidene)-L-methioninate. It belongs to the following product categories: Chiral Building Blocks; Isocyanates (Chiral); Synthetic Organic Chemistry. And the molecular formula of the chemical is C7H11NO3S.

The characteristics of Butanoic acid,2-isocyanato-4-(methylthio)-, methyl ester, (2S)- are as followings: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.67; (6)ACD/BCF (pH 7.4): 34.67; (7)ACD/KOC (pH 5.5): 440.48; (8)ACD/KOC (pH 7.4): 440.48; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 81.03 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 48.39 cm3; (15)Molar Volume: 163.7 cm3; (16)Polarizability: 19.18×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 117.1 °C; (20)Enthalpy of Vaporization: 50.82 kJ/mol; (21)Boiling Point: 270.1 °C at 760 mmHg; (22)Vapour Pressure: 0.007 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C=N\[C@H](C(=O)OC)CCSC
(2)InChI: InChI=1/C7H11NO3S/c1-11-7(10)6(8-5-9)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m0/s1
(3)InChIKey: LTRPJRSRZAQDQI-LURJTMIEBB