Thymolblue - ACS , CAS No.76-61-9

CAS: 76-61-9 Cat. No.: T100160 Formula: C₂₇H₃₀O₅S Peso molecolare: 466.59 Beilstein Registry Number: 368036 Numero EC: 200-973-3 PubChem CID: 65565

QUALITÀ & PUREZZA ACS

Synonyms

Thymol Bleu|Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide|4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol|Thymolsulfonphthalein|3,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione|Thymolblau|Timolo blu|4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol|Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-|Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-|Thymolsulfonephthalein|Thymosulfonphthalein|Thymol blue|Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-|Thymol, 6,6'-(3H-2, 1-benzoxathiol-3-ylidene)di-, S,S-dioxide|Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide|Thymolsulphonphthalein|Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide|4,4'-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS(5-METHYL-2-(1-METHYLETHYL)PHENOL) S,S-DIOXIDE|Thymolsulfophthalein|3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide|Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide|Azul Timol|THYMOL BLUE [MI]|Thymol,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide|4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[5-methyl-2-(propan-2-yl)phenol]

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

Thymol Bleu | Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide | 4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol | Thymolsulfonphthalein | 3,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione | Thymolbl Mostra altro

Specifiche e purezza

ACS

Meccanismi biochimici e fisiologici

Thymol Blue is a pH indicator, which is yellow/orange at low pH and blue in color at high pH.

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

ACS

Nomi e identificatori

Pubchem Sid

508815021

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508815021

Sorrisi canonici

CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

IUPAC Name

4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol

InChIKey

PRZSXZWFJHEZBJ-UHFFFAOYSA-N

INCHI

1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3

Isomeri SMILES

CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

WGK Germania

3

RTECS

XP2575000

PubChem CID

65565

Peso molecolare

466.59

Beilstein

368036

Reaxy-Rn

368036

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Bicyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Benzoxathioles Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - M-cresol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in alcohol and dilute alkali solutions. Insoluble in water.
• Sensibilità: Moisture sensitive.
• Punto di fusione (°C): 200-202°C
• Peso molecolare: 466.600 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 466.181 Da
• Monoisotopic Mass: 466.181 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 751.000
• 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