브로모클로로페놀 블루 - 염료 함량 95 , CAS No.2553-71-1

CAS: 2553-71-1 Cat. No.: B136139 분자식: C₁₉H₁₀Br₂Cl₂O₅S 분자량: 581.05

등급 & 순도 Dye content 95 %

Synonyms

AKOS015915563 | NSC 7816 | 브로모클로로페놀 블루 | 페놀,4'-(3H-2,1-벤족사티올-3-일리덴)비스[2-브로모-6-클로로-, S.,S-dioxide | 2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxy-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-chloro-phenol | Phenol,4,4'-(3H-2,1

Storage

Room temperature

Shipped In

보통

사양

동의어

AKOS015915563 | NSC 7816 | 브로모클로로페놀 블루 | 페놀,4'-(3H-2,1-벤족사티올-3-일리덴)비스[2-브로모-6-클로로-, S.,S-dioxide | 2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxy-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-chloro-phenol | Phenol,4,4'-(3H-2,1

사양 및 순도

염료 함량 95

보관 조건

Room temperature

배송

보통

이름과 식별자

Pubchem Sid

504754688

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754688

정식 스마일

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Cl)C4=CC(=C(C(=C4)Br)O)Cl

IUPAC Name

2-bromo-4-[3-(3-bromo-5-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-6-chlorophenol

InChIKey

MDGFKZKMIQQRPU-UHFFFAOYSA-N

INCHI

1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H

이성체 SMILES

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Cl)C4=CC(=C(C(=C4)Br)O)Cl

분자량

581.05

Reaxy-Rn

365559

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=365559&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles O-chlorophenols O-bromophenols Chlorobenzenes Bromobenzenes Organosulfonic acid esters Aryl chlorides Aryl bromides Oxacyclic compounds Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-chlorophenol - 2-bromophenol - Phenol - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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

• 녹는점(°C): 230 °C (dec.) (lit.)
• 분자량: 581.100 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 579.797 Da
• Monoisotopic Mass: 577.799 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 690.000
• 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

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 2553-71-1, the molecular formula is C19H10Br2Cl2O5S, and the molecular weight is 581.05 g/mol. InChIKey MDGFKZKMIQQRPU-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.