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72676-78-9

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Basic Information
CAS No.: 72676-78-9
Name: N-[(1R,2R)-1-(chloroacetyl)-2-methylbutyl]-4-methylbenzenesulfonamide
Article Data: 1
Molecular Structure:
Molecular Structure of 72676-78-9 (N-[(1R,2R)-1-(chloroacetyl)-2-methylbutyl]-4-methylbenzenesulfonamide)
Formula: C14H20ClNO3
Molecular Weight: 285.80
Density: 1.201g/cm3
Boiling Point: 437.7°Cat760mmHg
Flash Point: 218.5°C
Safety: A poison by an unspecified route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx and Cl−.
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Chemistry

Empirical Formula of N-Tosyl-D,L-isoleucine chloromethyl ketone (CAS NO.72676-78-9): C14H20ClNO3S
Molecular Weight: 317.8315 
Index of Refraction: 1.525
Density: 1.201 g/cm3
Flash Point: 218.5 °C
Enthalpy of Vaporization: 69.43 kJ/mol
Boiling Point: 437.7 °C at 760 mmHg
Vapour Pressure: 7.34E-08 mmHg at 25 °C
Structure of N-Tosyl-D,L-isoleucine chloromethyl ketone (CAS NO.72676-78-9):
                              
IUPAC Name: N-[(3R,4R)-1-Chloro-4-methyl-2-oxohexan-3-yl]-4-methylbenzenesulfonamide
Canonical SMILES: CCC(C)C(C(=O)CCl)NS(=O)(=O)C1=CC=C(C=C1)C
Isomeric SMILES: CC[C@@H](C)[C@H](C(=O)CCl)NS(=O)(=O)C1=CC=C(C=C1)C
InChI: InChI=1S/C14H20ClNO3S/c1-4-11(3)14(13(17)9-15)16-20(18,19)12-7-5-10(2)6-8-12/h5-8,11,14,16H,4,9H2,1-3H3/t11-,14-/m1/s1
InChIKey: CVSYUCJVNDYEQN-BXUZGUMPSA-N

Toxicity Data With Reference

1.    

unr-mus LD50:400 mg/kg

     JPMSAE    Journal of Pharmaceutical Sciences. 69 (1980),1451.

Safety Profile

A poison by an unspecified route. A flammable liquid. When heated to decomposition N-Tosyl-D,L-isoleucine chloromethyl ketone (CAS NO.72676-78-9) emits toxic vapors of NOx and Cl−.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

 N-Tosyl-D,L-isoleucine chloromethyl ketone , its cas register number is 72676-78-9. It also can be called p-Toluenesulfonamide, N-(3-chloro-1-sec-butylacetonyl)-, (R*,R*)-(+-)- ; (+-)-(R*,R*)-N-(3-Chloro-1-sec-butylacetyl)-p-toluenesulfonamide ; and Benzenesulfonamide, N-(1-(chloroacetyl)-2-methylbutyl)-4-methyl-, (R*,R*)-(+-)- .