4,4'-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis(phenol)

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Product Information

Molecular Formula:
C29H28O3
Molecular Weight:
424.53
Description
4,4'-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis(phenol), also known as bisphenol A, is a pharmacological agent widely employed in the management of hormone-dependent breast carcinoma. This revolutionary biomedicine exerts its therapeutic effects through the modulation of estrogen receptors, displaying a remarkable selective affinity. By attenuating the proliferation of malignant cells, this compound effectively curtails the probability of tumor advancement and relapse, making it an indispensable tool in the battle against this devastating disease.
Synonyms
4,4'-[1-[4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis(phenol); alpha,alpha,alpha'-tris(4-Hydroxyphenyl)-1-ethyl-4-isopropylbenzene
IUPAC Name
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(C)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
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
InChI Key
WXYSZTISEJBRHW-UHFFFAOYSA-N
Boiling Point
623.1±50.0 °C(Predicted)
Melting Point
225°C
Purity
>98.0%(GC)
Density
1.186±0.06 g/cm3(Predicted)
Appearance
White to Almost white powder to crystal

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Precautionary Statement
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3
6.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
5
Exact Mass
424.20384475 g/mol
Monoisotopic Mass
424.20384475 g/mol
Topological Polar Surface Area
60.7Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
547
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
US-2021165326-A1 Positive-type photosensitive resin composition and cured film prepared therefrom 2019-12-02
WO-2021080267-A1 Polysiloxane copolymer, method for producing same, and resin composition comprising same 2019-10-23
US-2021116807-A1 Photosensitive compositions and applications thereof 2019-10-17
WO-2021076131-A1 Photosensitive compositions and applications thereof 2019-10-17
WO-2021039407-A1 Active-ray-sensitive or radiation-sensitive resin composition, pattern formation method, and electronic device manufacturing method 2019-08-30
EP-3771723-A1 Additive manufacturing article and method 2019-07-31
WO-2021019074-A1 Colour change composition and compounds 2019-07-31
WO-2021021399-A1 Additive manufacturing article and method 2019-07-31
US-2020407510-A1 Positive-type photosensitive resin composition and cured film prepared therefrom 2019-06-28
WO-2020246517-A1 Positive-type photosensitive resin composition and partition wall of organic el element 2019-06-03

Literatures

PMID Publication Date Title Journal
19419203 2009-05-14 Structure-based discovery of triphenylmethane derivatives as inhibitors of hepatitis C virus helicase Journal of medicinal chemistry
17508203 2007-11-01 Uterotrophic assay, Hershberger assay, and subacute oral toxicity study of 4,4 -[1-[4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl]ethylidene]bis[phenol] based on the OECD draft protocols Archives of toxicology
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

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