4,4'-(1-(4-(1-(4-Hydroxyphenyl)-1-methylethyl)phenyl)ethylidene)diphenol
Basic information
- CAS
110726-28-8- Standard SMILES
CC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1- InChIKey
WXYSZTISEJBRHW-UHFFFAOYSA-N- Molecular formula
- C29H28O3
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.20384476
Names & identifiers
- Preferred name
- 4,4'-(1-(4-(1-(4-Hydroxyphenyl)-1-methylethyl)phenyl)ethylidene)diphenol
- IUPAC
- 4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
- English name
- alpha,alpha,alpha'-Tris(4-hydroxyphenyl)-1-ethyl-4-isopropylbenzene
- Molecular formula
- C29H28O3
- Molecular weight
- 424.53
Names & synonyms
Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis-DTXSID3073052EC 425-600-3Phenol, 4,4'-(1-(4-(1-(4-hydroxyphenyl)-1-methylethyl)phenyl)ethylidene)bis-4,4'-(1-(4-(1-(4-Hydroxyphenyl)-1-methylethyl)phenyl)ethylidene)diphenol4,4'-(1-{4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl}ethylidene)diphenol4,4'-(1-(4-(1-(4-hydroxyphenyl)-1-methylethyl)phenyl)ethylidene)bisphenol4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bisphenolRefChem:506440DTXCID5033179425-600-3638-739-1
Show more names
Trisphenol PATrishydroxyphenylethylisopropylbezeneTriphenol ATRIS-PA (PHENOL)ethane-1,1-diyl)4,4'-(1-(4-(2-(4-Hydroxyphenyl)a,a,a'-Tris(4-hydroxyphenyl)-1-ethyl-4-isopropylbenzeneα,α,α'-Tris(4-hydroxyphenyl)-1- ethyl-4-isopropylbezene
110726-28-84,4'-(1-(4-(2-(4-hydroxyphenyl)propan-2-yl)phenyl)ethane-1,1-diyl)diphenolalpha,alpha,alpha'-Tris(4-hydroxyphenyl)-1-ethyl-4-isopropylbenzene4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenolMFCD00191685C29H28O34-(2-{4-[1,1-BIS(4-HYDROXYPHENYL)ETHYL]PHENYL}PROPAN-2-YL)PHENOL4-[1-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1-methyl-ethyl]phenol
Database identifiers
- CAS
110726-28-8- PubChem CID
- 634278
- DTXSID
DTXSID3073052- ChEMBL
CHEMBL455575- EC Number
- 425-600-3、638-739-1
- Nikkaji
- J157.826J
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 547
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionWet Solid
Physicochemical properties
- Melting point
- 225 °C · 225°C
- Boiling point
- 623.1 · 623.1±50.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 10.22 · 10.22±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3
- InChIKey
- WXYSZTISEJBRHW-UHFFFAOYSA-N
- SMILES
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
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 18 reports by companies from 2 notifications to the ECHA C&L Inventory.
Warning
Hazard information
Regulatory Information
Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis- 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: 14-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33600
Hazard Classes and Categories
Aquatic Chronic 4 (100%)
Skin Irrit. 2 (50%)
Hazardous to the aquatic environment (chronic) - category 4
Aquatic Chronic 4
Safety data
- tsca
- TSCA listed
- hs_code
- 2907.29.2500
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Consumer UsesSolvent
Industry UsesPhotosensitizers
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Phenol, 4,4'-[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis-: ACTIVE
Applications
Usesα,α,α''-Tris(4-hydroxyphenyl)-1-ethyl-4-isopropylbenzene is a useful reactant in the synthesis of single-walled carbon nanotubes (SWNTs) through irradation with an IR laser.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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