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

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

CAS No.:1271-42-7
Molecular Weight:230.0409
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

6. Computational chemical data
  • Molecular Weight:230.0409g/mol
  • Molecular Formula:C15H17N
  • 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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