tieno [2,3-c] furan-4,6-diona Estructura molecular

3D Mol Similar

tieno [2,3-c] furan-4,6-diona

: IUPAC Nombre：thieno[2,3-c]furan-4,6-dione; CAS Registry Number: 6007-83-6; Peso molecular：154.14328

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1. Nombres y Identificadores

: 1.1 Nombre del producto; tieno [2,3-c] furan-4,6-diona; 1.2 Sinónimos; tieno [2,3-c] furan-4,6-diona anhídrido 2,3-tiofenodicarboxílico

1.3 CAS Registry Number: 6007-83-6

1.4 CID: 222951

1.5 Fórmula molecular: C6H2O3S (isomer)

1.6 Inchi: FIDKFEIEZJGDBE-UHFFFAOYSA-N

1.7 InchiKey: FIDKFEIEZJGDBE-UHFFFAOYSA-N

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

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

2. Propiedades

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

2.2 Punto de fusión: 140.0 a 144.0 ° C

2.3 Punto de Hierro: 306.4±15.0 °C(Predicted)

2.4 Índice refractivo: 1.662 (Predicted)

2.5 Punto de Flash: 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

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4. NMR El espectro.

13C NMR : Predict

1H NMR : Predict

5. Árbol de objetos

6007-83-6Total: 2 Árbol de objetos

1451-95-2 7 Productores

6007-83-6 9 Productores

La documentación.:
Reinecke, Manfred G.; Newsom, James G.; Chen, Lao-Jer Journal of the American Chemical Society, 1981 , vol. 103, # 10 p. 2760 - 2769
¡Salgan de la fábrica!: ~98%

1451-95-2 7 Productores

108-24-7

6007-83-6 9 Productores

La documentación.:
Linstead et al. Journal of the Chemical Society, 1937 , p. 911,917
¡Salgan de la fábrica!: null

6. Precursores y productos

Precursores:

1451-95-2

Productos :

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. Datos químicos computacionales

Peso molecular: 154.14g/mol
Fórmula molecular: 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==