6-HEX - ≥95% , CAS No.155911-16-3

CAS: 155911-16-3 Cat. No.: H587419 분자식: C₂₁H₆Cl₆O₇ 분자량: 582.97 EC 번호: 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

동의어

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),

사양 및 순도

≥95%

보관 조건

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

배송

Wet ice

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 504765305
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765305
• 정식 스마일: 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)
• 이성체 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
• 분자량: 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
    • 분류 Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: light sensitive
• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 155911-16-3, the molecular formula is C21H6Cl6O7, and the molecular weight is 582.97 g/mol. InChIKey AFBUYXUHQACBAO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.