3D Mol Similar

AKOS024336223

Iupac Name：barium(2+);dioxido(oxo)titanium

CAS No.：12047-27-7

Molecular Weight：233.1922

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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

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5. Computational chemical data

Molecular Weight：233.1922g/mol
Molecular Formula：C_₂₂H_₂₆N_₄O_₄S
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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