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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
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: C10H12BrN
  • 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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