thiéno[2,3-c]furan-4,6-dione Structure moléculaire

3D Mol Similar

thiéno[2,3-c]furan-4,6-dione

: Nom de l'IUPAC：thieno[2,3-c]furan-4,6-dione; Numéro CAS: 6007-83-6; Masse moléculaire：154.14328

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1. nom et identifiant

: 1.1 Nom du produit; thiéno[2,3-c]furan-4,6-dione; 1.2 synonymes; thiéno[2,3-c]furan-4,6-dione anhydride 2,3-thiophènedicarboxylique

1.3 Numéro CAS: 6007-83-6

1.4 CID: 222951

1.5 Formule moléculaire: C6H2O3S (isomer)

1.6 Inchi: FIDKFEIEZJGDBE-UHFFFAOYSA-N

1.7 InchiKey: FIDKFEIEZJGDBE-UHFFFAOYSA-N

1.8 Canonique SMILES: O=C1OC(=O)C2=C1SC=C2

1.9 Isomérique SMILES: O=C1OC(=O)C2=C1SC=C2

2. Propriétés

2.1 Densité: 1.674±0.06 g/cm3(Predicted)

2.2 Point de fusion: 140.0 à 144.0 ° C

2.3 Point d'ébullition: 306.4±15.0 °C(Predicted)

2.4 Indice de réfraction: 1.662 (Predicted)

2.5 Point d'éclair: 139.1±20.4 °C (Predicted)

2.6 logP: 1.28 (Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

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
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

Voir tous

4. NMR Spectre

13C NMR : Predict

1H NMR : Predict

5. Route synthétique

6007-83-6Total: 2 Route synthétique

1451-95-2 7 Fournisseurs

6007-83-6 9 Fournisseurs

Littérature:
Reinecke, Manfred G.; Newsom, James G.; Chen, Lao-Jer Journal of the American Chemical Society, 1981 , vol. 103, # 10 p. 2760 - 2769
Quitter l'usine: ~98%

1451-95-2 7 Fournisseurs

108-24-7

6007-83-6 9 Fournisseurs

Littérature:
Linstead et al. Journal of the Chemical Society, 1937 , p. 911,917
Quitter l'usine: null

6. Précurseurs et produits

Précurseurs:

1451-95-2

Produits :

825-55-8

14315-11-8

32281-36-0

25796-77-4

14315-14-1

95-15-8

14315-15-2

2404-87-7

115777-72-5

16587-47-6

30006-03-2

7. données chimiques calculées

Masse moléculaire: 154.14g/mol
Formule moléculaire: C₆H₂O₃S
Compound Is Canonicalized: True
XLogP3-AA: 1.3
Exact Mass: 153.97246510
Monoisotopic Mass: 153.97246510
Complexity: 201
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 71.6
Heavy Atom Count: 10
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
CACTVS Substructure Key Fingerprint: AAADcQBgMABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAABgAAAGgQAAAAADACE2ACwCYAABAiMAiDSCAADAIAkCBBIiBkACMgIJjKgNBiCEQAkwAEoqYaLAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==