CAS No.39570-63-3,(S)-(-)-2-ISOCYANATO-4-METHYLVALERIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39570-63-3
Name:	(S)-(-)-2-ISOCYANATO-4-METHYLVALERIC ACID METHYL ESTER
Article Data:	28

Formula:	C₈H₁₃NO₃
Molecular Weight:	171.196
Synonyms:	methyl N-(oxomethylidene)-L-leucinate;L-leucine, N-carbonyl-, methyl ester;Methyl (S)-(-)-2-Isocyanato-4-methylvalerate;
Density:	1.04 g/cm³
Boiling Point:	203.1 °C at 760 mmHg
Flash Point:	68.7 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
Transport Information:	2206
PSA:	55.73000
LogP:	0.90990

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Specification

The CAS register number of Pentanoicacid, 2-isocyanato-4-methyl-, methyl ester, (2S)- is 39570-63-3. It also can be called as Methyl (S)-(-)-2-Isocyanato-4-methylvalerate and the systematic name about this chemical is methyl N-(oxomethylidene)-L-leucinate. The molecular formula about this chemical is C₈H₁₃NO₃ and the molecular weight is 171.19. It belongs to the following product categories which include Chiral Building Blocks; Isocyanates (Chiral); Synthetic Organic Chemistry and so on.

Physical properties about Pentanoicacid, 2-isocyanato-4-methyl-, methyl ester, (2S)- are: (1)ACD/LogP: 2.69; (2)ACD/LogD (pH 5.5): 2.69; (3)ACD/LogD (pH 7.4): 2.69; (4)ACD/BCF (pH 5.5): 64.95; (5)ACD/BCF (pH 7.4): 64.95; (6)ACD/KOC (pH 5.5): 690.31; (7)ACD/KOC (pH 7.4): 690.31; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 55.73Å²; (11)Index of Refraction: 1.459; (12)Molar Refractivity: 45 cm³; (13)Molar Volume: 164.4 cm³; (14)Polarizability: 17.84x10^-24cm³; (15)Surface Tension: 31.9 dyne/cm; (16)Flash Point: 68.7 °C; (17)Enthalpy of Vaporization: 43.93 kJ/mol; (18)Boiling Point: 203.1 °C at 760 mmHg; (19)Vapour Pressure: 0.283 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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(OC)[C@@H](/N=C=O)CC(C)C
(2)InChI: InChI=1/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m0/s1
(3)InChIKey: UWFLIWPVRTVDNO-ZETCQYMHBC
(4)Std. InChI: InChI=1S/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m0/s1
(5)Std. InChIKey: UWFLIWPVRTVDNO-ZETCQYMHSA-N