Benzenepropanoic acid, b-oxo-a-(phenylsulfonyl)-, ethyl ester

CAS No.：1271-42-7

Molecular Weight：230.0409

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1. Names and Identifiers

1.1 Name: Benzenepropanoic acid, b-oxo-a-(phenylsulfonyl)-, ethyl ester
1.2 Synonyms: 6297-65-0 Aceticacid, benzoyl(phenylsulfonyl)-,ethyl ester (8CI) alpha-(Phenylsulfonyl)-beta-oxobenzenepropionic acid ethyl ester Benzenepropanoic acid, b-oxo-a-(phenylsulfonyl)-, ethyl ester CTK5B6891 DTXSID40286482 ethyl 2-(benzenesulfonyl)-3-oxo-3-phenylpropanoate NSC 46069 NSC46069

1.3 CAS No.: 1271-42-7

1.4 CID: 102080

1.5 Molecular Formula: C₁₅H₁₇N (isomer)

1.6 Inchi: InChI=1/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-3,5H,(H,7,8);1-3H,4H2;/rC11H10FeO2/c13-11(14)9-6-3-7-10(9)12-8-4-1-2-5-8/h1-4,6-7,9H,5H2,(H,13,14)

1.7 InChkey: VUJLGCHOGQEAED-UHFFFAOYSA-N

1.8 Canonical Smiles: C1C=CC=[C-]1.C1=CC([C-]=C1)C(=O)O.[Fe+2]

2. 3D Conformer

3. Properties

3.1 Density: 1.615

3.2 Melting Point: 210℃

3.3 Boiling Point: 455.1°Cat760mmHg

3.4 Vapour: 0.016mmHg at 25°C

3.5 Flash Point: 216.3°C

4. Safety and Handling

4.1 Risk Statements: R22;R36/37/38

4.2 Safety Statements: S26;S37/39

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Computational chemical data

Molecular Weight：230.0409g/mol
Molecular Formula：C_₁₅H_₁₇N
Exact Mass：230.003022
Monoisotopic Mass：230.003022
Complexity：288
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：37.3
Heavy Atom Count：14
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：3

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