Butanoic acid, 2,2-dichloroethenyl ester structure

3D Mol Similar

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

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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

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4. Computational chemical data

Molecular Weight：250.25g/mol
Molecular Formula：C_₆H_₁₀O_₂
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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