4-Phenoxyphenol - CAS 831-82-3

Name: 4-Phenoxyphenol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-phenoxyphenol
Description:	4-Phenoxyphenol (CAS# 831-82-3) is a porous organic material with dumbbell channels that appear throughout its structure. These channels can also host solvent molecules during crystal growth. 4-Phenoxyphenol is also part of a group of phenolic compounds that have potential apoptotic activity, which can be used in the development of new treatments for cancer therapy.
Molecular Weight:	186.21
Molecular Formula:	C12H10O2
Canonical SMILES:	C1=CC=C(C=C1)OC2=CC=C(C=C2)O
InChI:	InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
InChI Key:	ZSBDGXGICLIJGD-UHFFFAOYSA-N
Boiling Point:	177-180 °C (11 mmHg)
Melting Point:	83-85 °C
Purity:	98 %
Density:	1.175 g/cm³
Appearance:	Beige crystalline powder
Storage:	Store in a cool, dry place. Keep container closed when not in use.
MDL:	MFCD00002331
LogP:	3.18450

GHS Hazard Statement:	H302 (80.19%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113429268-A	Synthetic method of 4-phenoxyphenol	20210618
CN-113181955-A	High-activity Ru/S-HZSM-5 catalyst and preparation method and application thereof	20210511
CN-113181908-A	Preparation of high-activity Ru/C catalyst and application of catalyst in aspect of catalytic hydrogenolysis	20210510
CN-113083351-A	Application of high-activity ruthenium molecular sieve catalyst Ru/Ga-SH5 in aspect of catalytic hydrodeoxygenation	20210408
CN-113092782-A	Method for screening chemical nuclear receptor activity based on Alpha technology high-throughput and multi-target	20210331

PMID	Publication Date	Title	Journal
32278787	20200601	Structure-based Identification of Endocrine Disrupting Pesticides Targeting Breast Cancer Proteins	Toxicology
22087767	20111219	Overoxidation of phenol by hexachloroiridate(IV)	Inorganic chemistry
21486007	20110520	Calorimetric and computational study of the thermochemistry of phenoxyphenols	The Journal of organic chemistry
21351757	20110324	Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states	The journal of physical chemistry. A
20188466	20100615	Variable products in dielectric-barrier discharge assisted benzene oxidation	Journal of hazardous materials

Complexity:	156
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.068079557
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	186.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4