Thymol blue - Ph.Eur., ACS, indicator , CAS No.76-61-9

CAS: 76-61-9 Cat. No.: T433770 분자식: C₂₇H₃₀O₅S 분자량: 466.59 Beilstein Registry Number: 368036 EC 번호: 200-973-3 PubChem CID: 65565

등급 & 순도 Ph.Eur., ACS, Indicator

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

사양

동의어

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 Show more

사양 및 순도

Ph.Eur., ACS, indicator

보관 조건

Room temperature

배송

Normal

등급

ACS, Ph.Eur., 지표

이름과 식별자

Pubchem Sid

504753991

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753991

정식 스마일

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

이성체 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 독일

3

RTECS

XP2575000

PubChem CID

65565

분자량

466.59

Beilstein

368036

Reaxy-Rn

368036

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 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
• 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): 200-202°C
• 분자량: 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