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CHEMBL171834 structure
CHEMBL171834 structure

CHEMBL171834

Iupac Name:ethyl 3-oxo-3-phenylpropanoate
CAS No.: 94-02-0
Molecular Weight:192.214
Modify Date.: 2022-02-11 09:02
1. Names and Identifiers
1.1 Name
CHEMBL171834
1.2 Synonyms

4-(2-chlorophenyl)-5-methylthiazol-2-amine 4-(2-chloro-phenyl)-5-methyl-thiazol-2-ylamine 4-(2-chlorophenyl)-5-methylthiazol-2-ylamine AKOS022336397 mfcd16483253 ZINC28018854

1.3 CAS No.
94-02-0
1.4 CID
7170
1.5 Molecular Formula
C13H14ClNO2 (isomer)
1.6 Inchi
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
1.7 InChkey
GKKZMYDNDDMXSE-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)CC(=O)C1=CC=CC=C1
1.9 Isomers Smiles
CCOC(=O)CC(=O)C1=CC=CC=C1
2. Properties
3.1 Melting point
< 0
3.1 Refractive index
1.524-1.531
3.1 Vapour pressure
1 hPa (108 °C)
3.1 Precise Quality
192.07900
3.1 PSA
43.37000
3.1 logP
1.82250
3. Safety and Handling
4.1 Safety Statements
S24/25
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
2
4.1 RTECS
AF4878000
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: 192.214g/mol
  • Molecular Formula: C13H14ClNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 192.078644241
  • Monoisotopic Mass: 192.078644241
  • Complexity: 205
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 43.4
  • Heavy Atom Count: 14
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyCIAABACIAqDSCAACAAAkAAAIiAEAAMgIIDaIFRCCIQAkoAAIiYeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==