Basic information
- CAS
76-61-9- Standard SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21- InChIKey
PRZSXZWFJHEZBJ-UHFFFAOYSA-N- Molecular formula
- C27H30O5S
- Average molar mass
- 466.6 g/mol
- Monoisotopic mass
- 466.18139506
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- Thymol Blue
- IUPAC
- 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
- English name
- Thymol Blue
- Molecular formula
- C27H30O5S
- Molecular weight
- 466.59
Names & synonyms
Thymol blue76-61-9ThymolsulfonephthaleinThymolsulfophthaleinThymolsulfonphthaleinThymosulfonphthaleinThymolsulphonphthaleinThymolsulfonephaleinPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-DTXSID50588008YB4804L4MPhenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide
Show more names
TBs-dioxidebleudethymolTHYMOL BLUE TSTHYMOL BLUE INDICATORS NO 879Nsc 11238Thymol Blue,IND
NSC-11238Phenol, 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-dioxideRefChem:189864DTXCID4047832200-973-3ThymolBlueMFCD00005869
Database identifiers
- CAS
76-61-9
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 751
Experimental & physicochemical properties
Chemical ClassesDyes -> Indicator Dyes
Melting Point223 °C
Physical DescriptionBrownish-green crystals available as pure compound, soluble monosodium salt, and dilute solutions; [CHEMINFO]
Physicochemical properties
- Melting point
- 221 · 221-224 °C (dec.) (lit.)
- Boiling point
- 539.4 °C · 539.4°C (rough estimate)
- Density
- 1.1413 · 1.1413 (rough estimate)
- bulk density
- 350 kg/m3 · 350kg/m3
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 36 °C · 36 °C
- storage temp.
- room temp
- solubility
- 0.11 g/l · 0.11g/l
- form
- Solid
- pka
- 1 · Pka1:1.65(at 25℃)(PH=1.2 to 2.8) Pka2:8.9(at 25℃)(PH=8.0 to 9.6)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 85.7% (6 of 7) of all reports.
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryDust may be irritating; [CHEMINFO]
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)
Safety & protection
Protective Action Criteria (PAC)
30 [mg/m3]
330 [mg/m3]
2000 [mg/m3]
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XP2575000
- ridadr
- UN 1170 3/PG 3
- hs_code
- 2934 99 90
Chemistry & industry
Uses & manufacturing
UsesA sulfonphthalein dye used as a pH indicator; [CHEMINFO] Used as a pH indicator for the pH range of 1.2-2.8 and 8.0-9.6; [Ullmann]
General Manufacturing InformationPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-: ACTIVE
Applications
UsesThymol Blue is a useful pH indicator compound. Dyes and metabolites.
UsesAs as acid-base indicator; pH: red 1.2 to yellow 2.8; also yellow 8.0 to blue 9.6.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海康朗生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…