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Home> Hot Product Listed T   > T6537695
1030-06-4 structure

T6537695

Iupac Name:sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CAS No.:1030-06-4
Molecular Weight:326.19399
Molecular Formula:C21H24N4O3 (isomer)
Names and Identifiers
Synonyms

MCULE-1376908470 MOLPORT-009-549-034 n-[1-(3-chlorophenyl)propyl]-1-methyl-1h-pyrazole-4-sulfonamide Z416382520

Inchi
InChI=1/C14H19Cl2NO2.Na/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;/h4-7H,1-3,8-11H2,(H,18,19);/q;+1/p-1
Canonical Smiles
C1=CC(=CC=C1CCCC(=O)[O-])N(CCCl)CCCl.[Na+]
Properties
Vapour
2.92E-09mmHg at 25°C
Safety and Handling
Safety Statements
Poison by an unspecified route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−, NOx, and Na2O. See also CHLORAMBUCIL.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:326.19399g/mol
  • Molecular Formula:C21H24N4O3
  • Exact Mass:325.061229
  • Monoisotopic Mass:325.061229
  • Complexity:256
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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