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Benzamide, 4-(acetyloxy)-N-(5-amino-2-methylphenyl)- structure
Benzamide, 4-(acetyloxy)-N-(5-amino-2-methylphenyl)- structure

Benzamide, 4-(acetyloxy)-N-(5-amino-2-methylphenyl)-

Iupac Name:5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
CAS No.:22276-95-5
Molecular Weight:232.46512
1. Names and Identifiers
1.1 Name
Benzamide, 4-(acetyloxy)-N-(5-amino-2-methylphenyl)-
1.2 CAS No.
22276-95-5
1.3 CID
5380710
1.4 Molecular Formula
C13H13NO3 (isomer)
1.5 Inchi
InChI=1S/C6H3BrClN3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
1.6 InChkey
OXLMTRZWMHIZBY-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=C(C2=C(N1)N=CN=C2Cl)Br
1.8 Isomers Smiles
C1=C(C2=C(N1)N=CN=C2Cl)Br
2. 3D Conformer
3. Properties
3.1 Melting Point
221-225?°C
3.2 Vapour
9.14E-06mmHg at 25°C
3.3 Refractive Index
1.746
4. Safety and Handling
4.1 Risk Statements
22
4.2 HazardClass
6.1
4.3 PackingGroup
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:232.46512g/mol
  • Molecular Formula:C13H13NO3
  • Exact Mass:230.919887
  • Monoisotopic Mass:230.919887
  • Complexity:157
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:41.6
  • Heavy Atom Count:11
  • 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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