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Carbamic acid, N-(5-cyano-4,6-dimethyl-2-pyridinyl)-, 1,1-dimethylethyl ester structure

Carbamic acid, N-(5-cyano-4,6-dimethyl-2-pyridinyl)-, 1,1-dimethylethyl ester structure

Carbamic acid, N-(5-cyano-4,6-dimethyl-2-pyridinyl)-, 1,1-dimethylethyl ester

Iupac Name：ethyl 2-phenyl-1,3-thiazole-4-carboxylate

CAS No.: 59937-01-8

Molecular Weight：233.29

Modify Date.: 2021-08-10 18:35

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1. Names and Identifiers

1.1 Name: Carbamic acid, N-(5-cyano-4,6-dimethyl-2-pyridinyl)-, 1,1-dimethylethyl ester
1.2 Synonyms: (5-Cyano-4,6-diméth 2-Methyl-2-propanyl Carbamic acid, N-(5

1.3 CAS No.: 59937-01-8

1.4 CID: 10036966

1.5 Molecular Formula: C₁₀H₁₂BrN (isomer)

1.6 Inchi: InChI=1S/C12H11NO2S/c1-2-15-12(14)10-8-16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3

1.7 InChkey: UKKGDCGESAFSJY-UHFFFAOYSA-N

1.8 Canonical Smiles: CCOC(=O)C1=CSC(=N1)C2=CC=CC=C2

1.9 Isomers Smiles: CCOC(=O)C1=CSC(=N1)C2=CC=CC=C2

2. Properties

3.1 Boiling point: 416.7±55.0 °C at 760 mmHg (Predicted)

3.1 Precise Quality: 233.05100

3.1 PSA: 67.43000

3.1 logP: 2.98680

3.1 pKa: 11.53±0.70(Predicted)

3. 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

4. Computational chemical data

Molecular Weight: 233.29g/mol
Molecular Formula: C_₁₀H_₁₂BrN
Compound Is Canonicalized: True
XLogP3-AA: 3.2
Exact Mass: 233.05104977
Monoisotopic Mass: 233.05104977
Complexity: 241
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 67.4
Heavy Atom Count: 16
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Boiling point

3.1 Precise Quality

5.Synthesis Route

6.Computational chemical data

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