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Home> Hot Product Listed T   > T6446223
1694-97-9 structure

T6446223

Iupac Name:2-(2,4-dinitroanilino)-3-methylbutanoic acid
CAS No.:1694-97-9
Molecular Weight:283.23742
Molecular Formula:C20H17FN4O (isomer)
Names and Identifiers
Synonyms

1-(2,3-dimethylphenyl)-4-[1-(prop-2-yn-1-yl)piperidine-2-carbonyl]piperazine MCULE-2056509316 MOLPORT-009-647-284 Z445007028

Inchi
InChI=1/C11H13N3O6/c1-6(2)10(11(15)16)12-8-4-3-7(13(17)18)5-9(8)14(19)20/h3-6,10,12H,1-2H3,(H,15,16)
Canonical Smiles
CC(C)C(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
Properties
Melting Point
131 °C
Vapour
5.54E-11mmHg at 25°C
Refractive Index
-26 ° (C=1, AcOH)
Safety and Handling
Safety Statements
WGK Germany 3
HazardClass
4.1
PackingGroup
II
Transport
1325
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1694-97-9 EC: T6446223 ·ECHA C&L Inventory for CAS: CAS: 1694-97-9 EC: T6446223
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H228 Flammable solid

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P370+P378 In case of fire: Use ... to extinguish.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:283.23742g/mol
  • Molecular Formula:C20H17FN4O
  • XLogP3-AA:3.2
  • Exact Mass:283.080435
  • Monoisotopic Mass:283.080435
  • Complexity:389
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:141
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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