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Home> Encyclopedia >   /  Carbonate  /  Others  /  Organic Intermediate  /  Other Inorganic Salts  /  Pharmaceutical Intermediates
AKOS024336223 structure
AKOS024336223 structure

AKOS024336223

Iupac Name:barium(2+);dioxido(oxo)titanium
CAS No.:12047-27-7
Molecular Weight:233.1922
1. Names and Identifiers
1.1 Name
AKOS024336223
1.2 Synonyms

1-bromo-n-(tert-butyl)cyclopentanecarboxamide 1-bromo-n-tert-butyl-1-cyclopentanecarboxamide 1-bromo-n-tert-butylcyclopentane-1-carboxamide AC1N3VCU AK222538 MCULE-2418647760 ZINC2143303

1.3 CAS No.
12047-27-7
1.4 CID
6101006
1.5 Molecular Formula
C22H26N4O4S (isomer)
1.6 Inchi
InChI=1S/Ba.3O.Ti/q+2;;2*-1;
1.7 InChkey
WNKMTAQXMLAYHX-UHFFFAOYSA-N
1.8 Canonical Smiles
[O-][Ti](=O)[O-].[Ba+2]
1.9 Isomers Smiles
[O-][Ti](=O)[O-].[Ba+2]
2. Properties
3.1 Melting point
1625℃
3.1 Precise Quality
233.83800
3.1 PSA
63.19000
3.1 logP
-0.35640
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R20/22
4.1 Safety Statements
S28
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 Hazard Declaration
H302 + H332
4.1 RIDADR
25kgs
4.1 WGK Germany
1
4.1 RTECS
XR1437333
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:233.1922g/mol
  • Molecular Formula:C22H26N4O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:233.837932
  • Monoisotopic Mass:233.837932
  • Complexity:18.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.2
  • Heavy Atom Count:5
  • 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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