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Substance Name: Thymol blue
RN: 76-61-9
UNII: 8YB4804L4M
InChIKey: PRZSXZWFJHEZBJ-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C27-H30-O5-S

Molecular Weight

  • 466.595
 
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Names and Synonyms

Name of Substance

  • Thymol blue

Synonyms

  • 5-19-03-00462 (Beilstein Handbook Reference)
  • BRN 0368036
  • EINECS 200-973-3
  • NSC 11238
  • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide
  • Thymol blue
  • Thymolsulfonephalein
  • Thymolsulfonephthalein
  • Thymolsulfophthalein
  • Thymolsulphonphthalein
  • Thymosulfonphthalein
  • UNII-8YB4804L4M

Systematic Names

  • Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-
  • Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide
  • Thymol blue
  • Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide

Registry Numbers

CAS Registry Number

  • 76-61-9

FDA UNII

  • 8YB4804L4M

Other Registry Numbers

  • 18611-66-0
  • 264233-99-0
  • 2877-93-2
  • 313494-17-6
  • 354556-94-8
  • 384814-32-8
  • 400864-47-3
  • 405271-03-6
  • 551921-90-5
  • 672309-78-3
  • 720671-81-8

Related Registry Number

  • 62625-21-2 (mono-hydrochloride salt)

System Generated Number

  • 0000076619

Structure Descriptors

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

InChIKey

PRZSXZWFJHEZBJ-UHFFFAOYSA-N

Smiles

c1cc2S(OC(c2cc1)(c1c(cc(c(c1)C(C)C)O)C)c1cc(c(cc1C)O)C(C)C)(=O)=O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 223 dec deg C   EXP
log P (octanol-water) 7.210 (none)   EST
Water Solubility 110 mg/L 25 EXP
Atmospheric OH Rate Constant 2.05E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.