4-Hydroxyphenylacetic acid - CAS 156-38-7

Technical Data

IUPAC Name:	2-(4-hydroxyphenyl)acetic acid
Description:	4-Hydroxyphenylacetic acid is a phenolic compound found in olive oil and beer. In industry 4-Hydroxyphenylacetic acid is an intermediate used to synthesize atenolol and Daidzein.
Molecular Weight:	152.15
Molecular Formula:	C8H8O3
Canonical SMILES:	C1=CC(=CC=C1CC(=O)O)O
InChI:	InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChI Key:	XQXPVVBIMDBYFF-UHFFFAOYSA-N
Boiling Point:	346.6 °C at 760 mmHg
Melting Point:	150-151 °C
Purity:	98 %
Density:	1.319 g/cm³
Solubility:	50 g/L
Appearance:	Powder
Storage:	Inert atmosphere,Room Temperature
MDL:	MFCD00004347
LogP:	1.01930
Quality Standard:	Enterprise Standard
pH:	2.0-2.4 (30 g/L, H2O, 20 °C)
Refractive Index:	1.4945 (estimate)
Vapor Pressure:	0.0000555 [mmHg]

GHS Hazard Statement:	H315 (85.61%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (14.02%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319 (85.61%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22897632	20120912	A novel compound with antioxidant activity produced by Serratia ureilytica TKU013	Journal of agricultural and food chemistry
22834735	20120828	Structural insight into the mechanism of DNA-binding attenuation of the Neisserial adhesin repressor NadR by the small natural ligand 4-hydroxyphenylacetic acid	Biochemistry
22661720	20120727	The C-terminal domain of 4-hydroxyphenylacetate 3-hydroxylase from Acinetobacter baumannii is an autoinhibitory domain	The Journal of biological chemistry
21840194	20120701	Route of administration determines the anxiolytic activity of the flavonols kaempferol, quercetin and myricetin--are they prodrugs?	The Journal of nutritional biochemistry
22519968	20120701	Quorum sensing activity in Ophiostoma ulmi: effects of fusel oils and branched chain amino acids on yeast-mycelial dimorphism	Journal of applied microbiology

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.047344113
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	152.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8