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4H-1-Benzothiopyran-4-one,3-[[4-(dimethylamino)phenyl]methylene]-2,3-dihydro- structure
4H-1-Benzothiopyran-4-one,3-[[4-(dimethylamino)phenyl]methylene]-2,3-dihydro- structure

4H-1-Benzothiopyran-4-one,3-[[4-(dimethylamino)phenyl]methylene]-2,3-dihydro-

Iupac Name:(2-ethoxy-4-formylphenyl) 2-methylpropanoate
CAS No.:188417-26-7
Molecular Weight:236.267
1. Names and Identifiers
1.1 Name
4H-1-Benzothiopyran-4-one,3-[[4-(dimethylamino)phenyl]methylene]-2,3-dihydro-
1.2 Synonyms

3-(4-(dimethylamino)-benzylidene) thiochroman-4-one 3-(4-(dimethylamino)benzylidene)thiochroman-4-one 3-(p-Dimethylaminobenzyliden)-1-thiochroman-4-on 3-[1-(4-Dimethylamino-phenyl)-meth-(Z)-ylidene]-thiochroman-4-one

1.3 CAS No.
188417-26-7
1.4 CID
673160
1.5 Molecular Formula
C17H14O2S (isomer)
1.6 Inchi
InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3
1.7 InChkey
BTCQMCOBMIXUCG-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C
1.9 Isomers Smiles
CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C
2. Properties
3.1 Vapour
0.000884mmHg at 25°C
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:236.267g/mol
  • Molecular Formula:C17H14O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:236.10485899
  • Monoisotopic Mass:236.10485899
  • Complexity:262
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6
  • Heavy Atom Count:17
  • 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
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