4-Ethylphenol - CAS 123-07-9

Technical Data

IUPAC Name:	4-ethylphenol
Description:	4-Ethylphenol (CAS# 123-07-9) is a chemical reagent used in the synthesis of 5-HT1A receptor agonists endowed with antinociceptive activity in vivo. Also used in the preparation of isopropylamides as potent and noncovalent proteosome inhibitors. This compound is a contaminant of emerging concern (CECs).
Molecular Weight:	122.16
Molecular Formula:	C8H10O
Canonical SMILES:	CCC1=CC=C(C=C1)O
InChI:	InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
InChI Key:	HXDOZKJGKXYMEW-UHFFFAOYSA-N
Boiling Point:	218-219 °C
Melting Point:	41-46°C
Flash Point:	100°C
Purity:	97%
Density:	1.011 g/cm³
Solubility:	0.03 M;SLIGHTLY SOL IN WATER; SOL IN ALC, ETHER, & BENZENE; SOL IN CARBON DISULFIDE, & ACETONE;In water, 4.90X10+3 mg/l at 25 °C;slightly soluble in water; soluble in oils;very soluble (in ethanol)
Appearance:	Off-white solid
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00002393
LogP:	1.95460
Refractive Index:	1.533
Stability:	Stable. Incompatible with acid chlorides, acid anhydrides, oxidizing agents.
Vapor Pressure:	0.04 mmHg;0.0372 mm Hg at 25 °C.

GHS Hazard Statement:	H314 (91.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-2021087233-A1	Deuterated forms of carbetocin and analogs thereof	20201119
US-11033516-B1	Combination therapies with disulfiram	20200918
US-10961208-B1	Product of glycidyl ether of a mono or polyhydric phenol	20191224
EP-3842466-A1	Product of glycidyl ether of a mono or polyhydric phenol, epoxy resin composition, and process for producing product of glycidyl ether of a mono or polyhydric phenol	20191224
WO-2021125132-A1	Carbamoyl oxime compound, and polymerization initiator and polymerizable composition containing said compound	20191220

PMID	Publication Date	Title	Journal
31127318	20191201	Insights into the activation mechanism of human estrogen-related receptor γ by environmental endocrine disruptors	Cellular and molecular life sciences : CMLS
29658714	20180521	Activation of TRPV3 by Wood Smoke Particles and Roles in Pneumotoxicity	Chemical research in toxicology
23800587	20131001	Antifungal efficacy of some natural phenolic compounds against significant pathogenic and toxinogenic filamentous fungi	Chemosphere
22452960	20121101	Suppressing effect of calcium-based waste on control of bromine flux during the pyrolysis of printed circuit boards	Waste management & research : the journal of the International Solid Wastes and Public Cleansing Association, ISWA
22908955	20120901	Detection of Brettanomyces spp. in red wines using real-time PCR	Journal of food science

Complexity:	72.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	122.073164938
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	122.073164938
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6