2,2-Bis(4-hydroxy-3-methylphenyl)propane

Product Information

Molecular Formula:
C17H20O2
Molecular Weight:
256.34
Description
2,2-Bis(4-hydroxy-3-methylphenyl)propane (CAS# 79-97-0) is a congener of Bisphenol A; a well known endocrine-disrupting chemical with estrogenic activity.
Synonyms
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
IUPAC Name
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
Canonical SMILES
CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O
InChI
InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3
InChI Key
YMTYZTXUZLQUSF-UHFFFAOYSA-N
Boiling Point
238-240 °C12 mmHg (lit.)
Melting Point
138-140 °C (lit.)
Purity
> 98.0 % (GC)
Density
1.0421 (rou gh estimate)
Appearance
White to almost white powder to crystal
Refractive Index
1.5000 (estimate)
LogP
4.04050

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
4.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
256.146329876 g/mol
Monoisotopic Mass
256.146329876 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
272
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
JP-2022043346-A Thermal discoloration writing tool 2022-01-14
JP-2022031758-A A photosensitive resin composition, a photosensitive film using the photosensitive resin composition, a method for forming a resist pattern, and a printed wiring board. 2021-11-19
CN-112812721-A Curable epoxy resin composition 2021-02-08
CN-112979936-A Method for preparing polycarbonate by using eutectic solvent as catalyst 2021-02-08
JP-2021080457-A Thermosetting resin compositions, prepregs, laminates, printed wiring boards and semiconductor packages 2021-01-13
JP-2021041714-A Thermal discoloration writing tool 2020-12-15
JP-2021049782-A Fiber composite and its manufacturing method 2020-11-26
CN-112521644-A Interface modified carbon fiber/epoxy resin matrix composite material and preparation method thereof 2020-11-20
KR-102303031-B1 Method for preparing glass fiber-reinforced Polycarbonate resin composition with good appearance, surface property and impact resistance 2020-10-27
JP-2021009412-A Photosensitive resin composition for color filters 2020-10-20

Literatures

PMID Publication Date Title Journal
34328988 2021-11-01 Structural basis for molecular recognition of G protein-coupled estrogen receptor by selected bisphenols The Science of the total environment
34299453 2021-07-09 Study on the Joint Toxicity of BPZ, BPS, BPC and BPF to Zebrafish Molecules (Basel, Switzerland)
31415773 2019-10-01 Differential activity of BPA, BPAF and BPC on zebrafish estrogen receptors in vitro and in vivo Toxicology and applied pharmacology
30649549 2019-04-01 A Conflicted Tale of Two Novel AR Antagonists In Vitro and In Vivo: Pyrifluquinazon Versus Bisphenol C Toxicological sciences : an official journal of the Society of Toxicology
23768907 2013-07-15 Structure-activity relationships of bisphenol A analogs at estrogen receptors (ERs): discovery of an ERα-selective antagonist Bioorganic & medicinal chemistry letters
17213659 2007-01-01 Biodegradation of bisphenol A and related compounds by Sphingomonas sp. strain BP-7 isolated from seawater Bioscience, biotechnology, and biochemistry
16497524 2006-11-01 Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods Journal of molecular graphics & modelling
16749452 2006-01-01 Biodegradation of a variety of bisphenols under aerobic and anaerobic conditions Water science and technology : a journal of the International Association on Water Pollution Research
The molarity calculator equation

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

The dilution calculator equation

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

This equation is commonly abbreviated as: C1V1 = C2V2

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