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Acetic acid, diazo-, 1-methylethyl ester

CAS：22136-61-4
MW:128.13
MF：C5H8N2O2

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Names and ldentifier
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Acetic acid, diazo-, 1-methylethyl ester

1.2 Synonyms: (E)-2-diazonio-1-propan-2-yloxyethenolate; 2-Diazonio-1-[(propan-2-yl)oxy]ethen-1-olate; 2-diazonio-1-propan-2-yloxyethenolate; CTK0J6655; Diazoacetic acid isopropyl ester; DTXSID50706823; isopropyl diazoacetate;

1.3 CAS No.: 22136-61-4

1.4 CID: 53809199

1.5 Molecular Formula: C5H8N2O2

1.6 Inchi: InChI=1S/C5H8N2O2/c1-4(2)9-5(8)3-7-6/h3-4H,1-2H3

1.7 InChkey: FNXAUCKBTPCLJL-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)OC(=O)C=[N+]=[N-]

1.9 Isomers Smiles: CC(C)OC(=O)C=[N+]=[N-]

2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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3. Synthesis Route

22136-61-4Total: 5 Synthesis Route

542-08-5 80 Suppliers

22136-61-4

29921-57-1 12 Suppliers

22136-61-4

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4. Precursor and Product

precursor:

13048-66-3

67-63-0

14661-69-9

14019-62-6

29921-57-1

542-08-5

product:

10099-70-4

105-48-6

7283-70-7

5. Computed Properties

Molecular Weight：128.13g/mol
Molecular Formula：C₅H₈N₂O₂
Compound Is Canonicalized：True
Exact Mass：1.2
XLogP3-AA：128.058577502
Monoisotopic Mass：128.058577502
Complexity：147
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：28.3
Heavy Atom Count：：9
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：1
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAIAAAACBThgAYCCAAABAAqABCxCAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles

2. Msds

3. Synthesis Route

4. Precursor and Product

5. Computational chemical data

6. Realated Product Infomation

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