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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Others  /  Syntheses Material Intermediates
Butanoic acid, 2,2-dichloroethenyl ester structure
Butanoic acid, 2,2-dichloroethenyl ester structure

Butanoic acid, 2,2-dichloroethenyl ester

Iupac Name:ethyl 3-(1,3-benzodioxol-5-yl)-2-methyloxirane-2-carboxylate
CAS No.:28578-16-7
Molecular Weight:250.25
1. Names and Identifiers
1.1 Name
Butanoic acid, 2,2-dichloroethenyl ester
1.2 Synonyms

2,2-Dichloroethenyl butanoate CTK1B6225 DTXSID10784546

1.3 CAS No.
28578-16-7
1.4 CID
304167
1.5 Molecular Formula
C6H10O2 (isomer)
1.6 Inchi
InChI=1S/C13H14O5/c1-3-15-12(14)13(2)11(18-13)8-4-5-9-10(6-8)17-7-16-9/h4-6,11H,3,7H2,1-2H3
1.7 InChkey
BRILFEZHPXQINW-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1(C(O1)C2=CC3=C(C=C2)OCO3)C
1.9 Isomers Smiles
CCOC(=O)C1(C(O1)C2=CC3=C(C=C2)OCO3)C
2. Properties
3.1 Boiling point
363.5°C at 760 mmHg
3.1 Refractive index
1.554
3.1 Vapour pressure
0.000198mmHg at 25°C
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:250.25g/mol
  • Molecular Formula:C6H10O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:250.08412354
  • Monoisotopic Mass:250.08412354
  • Complexity:344
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:57.3
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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