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Home> Encyclopedia >   /  Halide ( Except Chloride )  /  Chloride  /  Pharmaceutical Intermediates  /  Inorganic Acids  /  Inorganic Chemicals
2-Butenoic acid, 4-(6-amino-9H-purin-9-yl)- structure
2-Butenoic acid, 4-(6-amino-9H-purin-9-yl)- structure

2-Butenoic acid, 4-(6-amino-9H-purin-9-yl)-

Iupac Name:barium(2+);dichloride;dihydrate
CAS No.:10326-27-9
Molecular Weight:208.233
1. Names and Identifiers
1.1 Name
2-Butenoic acid, 4-(6-amino-9H-purin-9-yl)-
1.2 Synonyms

116522-65-7 2-Butenoic acid, 4-(6-amino-9H-purin-9-yl)- 4-(6-Amino-9H-purin-9-yl)but-2-enoic acid ACMC-20mmkn AKOS017470904 CTK0C5137 DTXSID80766672

1.3 CAS No.
10326-27-9
1.4 CID
5284346
1.5 Molecular Formula
C13H17NO4 (isomer)
1.6 Inchi
InChI=1S/Ba.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2
1.7 InChkey
PWHCIQQGOQTFAE-UHFFFAOYSA-L
1.8 Canonical Smiles
O.O.[Cl-].[Cl-].[Ba+2]
1.9 Isomers Smiles
O.O.[Cl-].[Cl-].[Ba+2]
2. 3D Conformer
3. Properties
3.1 Melting Point
962℃
3.2 Refractive Index
1.635
4. Safety and Handling
4.1 Risk Statements
R20;R25
4.2 Safety Statements
S45
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN 1564
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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:208.233g/mol
  • Molecular Formula:C13H17NO4
  • Exact Mass:207.842946
  • Monoisotopic Mass:207.842946
  • Complexity:2.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:0
  • Heavy Atom Count:3
  • 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:3
7. Similar Structures Products
8. Question & Answer
  • I read that to compare thermal stabilities of ionic solids: if the solid has a monoatomic anion, we compare thermal stability on the basis of lattice energy which is inversely proportional to size. if the solid has a polyatomic anion, we compare thermal stability on the basis of ionic character whi...
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