Basic information
- CAS
27955-94-8- Standard SMILES
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1- InChIKey
BRPSWMCDEYMRPE-UHFFFAOYSA-N- Molecular formula
- C20H18O3
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.12559443
Names & identifiers
- Preferred name
- 1,1,1-Tris(4-hydroxyphenyl)ethane
- IUPAC
- 4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol
- English name
- 1,1,1-Tris(4-hydroxyphenyl)ethane
- Molecular formula
- C20H18O3
- Molecular weight
- 306.36
Names & synonyms
1,1,1-Tris(4-hydroxyphenyl)ethane27955-94-8Phenol, 4,4',4''-ethylidynetris-Tris(4-hydroxyphenyl)ethane4,4',4''-EthylidynetrisphenolDTXSID20377124,4',4''-Ethane-1,1,1-triyltriphenolPhenol, 4,4',4''-ethylidynetri-TRISP-HAP25K43J16E24,4',4''-(ethan-1,1,1-triyl)triphenolDTXCID0017712
Show more names
THPE1,1,1-TRIS(P-HYDROXYPHENYL)ETHANE4,4',4''-(Ethane-1,1,1-triyl)triphenolTIMTEC-BB SBB006476LABOTEST-BB LT00159983TRIS-HYDROXYPHENYLETHANETri(4-hydroxyphenyl)ethaneTRIS(P-HYDROXYPHENYL)ETHANE4,4',4"-Ethylidynetriphenol
EC 405-800-71,1,1-(TRIS(P-HYDROXYPHENYL))ETHANERefChem:409519Tris(phydroxyphenyl)ethaneTris(4hydroxyphenyl)ethaneTris(parahydroxyphenyl)ethane4,4',4''Ethylidynetrisphenol1,1,1Tris(phydroxyphenyl)ethane
Database identifiers
- CAS
27955-94-8
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 304
Experimental & physicochemical properties
Physical Description
Dry Powder
White to tan odorless powder; [DuPont MSDS]
Collision Cross Section184.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2037712]
Physicochemical properties
- Melting point
- 246 · 246-248 °C (lit.)
- Boiling point
- 531.8 · 531.8±45.0 °C(Predicted)
- Density
- 1.252 · 1.252±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 241 in · 241 in mg/100g standard fat at 20 ℃
- form
- powder to crystal
- pka
- 10.02 · 10.02±0.10(Predicted)
- color
- White to Almost white
- Water Solubility
Safety & regulation
GHS classification
GHS Classification
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Phenol, 4,4',4''-ethylidynetris- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4',4''-ethylidynetris- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 08-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1827；Status: Active Update: 14-02-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6876；Status: Cease Manufacture Update: 29-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/13161；Status: Active Update: 04-06-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/14024
Hazards Summary
A mild eye irritant; [RTECS] Not a sensitizer in guinea pig maximization test; May cause eye irritation; Prolonged or repeated exposure may cause digestive tract irritation and effects on the liver and kidney (based on animal studies); [DuPont MSDS]
Hazard Classes and Categories
Aquatic Chronic 2 (100%)
Aquatic Chronic 2 (100%)
Hazardous to the aquatic environment (chronic) - category 2
Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Chemistry & industry
Uses & manufacturing
Uses
Used in chemical manufacturing; [ExPub: ECHA REACH Registrations] Used as a cross-linking agent and/or branching agent in coatings, adhesives, epoxies, and plastics; [DuPont MSDS]
Painting (Pigments, Binders, and Biocides) [Category: Paint]；Working with Glues and Adhesives [Category: Other]
U.S. Production2023: 75,000 - <100,000 lb；2022: 250,000 - <400,000 lb；2021: 400,000 - <550,000 lb；2020: 100,000 - <250,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesStabilizing agent；Intermediate
General Manufacturing Information
Plastics Material and Resin Manufacturing
Phenol, 4,4',4''-ethylidynetris-: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
29 records
Compound notes
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