6-HEX - ≥95% , CAS No.155911-16-3

CAS: 155911-16-3 Cat. No.: H587419 Peso molecular: 582.97 Número EC: 881-342-5

GRADE & PURITY ≥95%

Synonyms

DTXSID30436510 | 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid | 2',4,4',5',7,7'-Hexachloro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzo[b]furan-1,9'-xanthene]-6-carboxylic acid | Spiro[isobenzofuran-1(3H),

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

DTXSID30436510 | 2', 4, 4', 5', 7, 7'-hexachloro-3', 6'-dihydroxy-1-oxospiro[2-benzofuran-3, 9'-xanthene]-5-carboxylic acid | 2', 4, 4', 5', 7, 7'-Hexachloro-3', 6'-dihydroxy-3-oxo-3H-spiro[isobenzo[b]furan-1, 9'-xanthene]-6-carboxylic acid | Spiro[isobenzofuran-1(3H),

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504765305
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765305
• Sonrisas canónicas: C1=C(C(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Cl)O)Cl)Cl)O)Cl)Cl)C(=O)O
• IUPAC Name: 2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
• InChIKey: AFBUYXUHQACBAO-UHFFFAOYSA-N
• INCHI: 1S/C21H6Cl6O7/c22-7-1-4(19(30)31)12(25)11-10(7)20(32)34-21(11)5-2-8(23)15(28)13(26)17(5)33-18-6(21)3-9(24)16(29)14(18)27/h1-3,28-29H,(H,30,31)
• Isómeros SMILES: C1=C(C(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Cl)O)Cl)Cl)O)Cl)Cl)C(=O)O
• Peso molecular: 582.97
• Reaxy-Rn: 19891619
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19891619&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: P-phthalic acid and derivatives Diarylethers Dichlorobenzoic acids 2-halobenzoic acids Phthalides 3-halobenzoic acids Benzofuranones Halobenzoic acids Isobenzofurans 1-carboxy-2-haloaromatic compounds Halophenols Aryl chlorides Vinylogous halides Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Para_phthalic_acid - Diaryl ether - 2,5-dichlorobenzoic acid - Benzofuranone - Phthalide - Isobenzofuranone - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Isobenzofuran - Isocoumaran - 1-carboxy-2-haloaromatic compound - 2-halophenol - Phenol - Aryl halide - Aryl chloride - Benzenoid - Vinylogous halide - Carboxylic acid ester - Lactone - Ether - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organochloride - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Peso molecular: 583.000 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 581.822 Da
• Monoisotopic Mass: 579.824 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 829.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1