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Home> Encyclopedia >   /  Antiparasitic Agents  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals
AKOS027267496 structure
AKOS027267496 structure

AKOS027267496

Iupac Name:5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CAS No.:50-65-7
Molecular Weight:327.11962
1. Names and Identifiers
1.1 Name
AKOS027267496
1.2 Synonyms

2-(2,3-dichlorophenyl)-3,6-dimethylpyridine AK226805

1.3 CAS No.
50-65-7
1.4 CID
4477
1.5 Molecular Formula
C15H20O2 (isomer)
1.6 Inchi
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
1.7 InChkey
RJMUSRYZPJIFPJ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O
1.9 Isomers Smiles
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O
2. 3D Conformer
3. Properties
3.1 Melting Point
225-230 DEG C
3.2 Vapour
1.49e-11 mmHg
3.3 Refractive Index
1.709
4. Safety and Handling
4.1 Risk Statements
50
4.2 Transport
UN 3077
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:327.11962g/mol
  • Molecular Formula:C15H20O2
  • Exact Mass:325.986112
  • Monoisotopic Mass:325.986112
  • Complexity:404
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:95.2
  • Heavy Atom Count:21
  • 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:1
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