4-Hydroxyphenylacetonitrile - CAS 14191-95-8

Catalog:	BB009271
Product Name:	4-Hydroxyphenylacetonitrile
CAS:	14191-95-8
Synonyms:	Benzeneacetonitrile, 4-hydroxy-; 4-Hydroxybenzeneacetonitrile; Acetonitrile, (p-hydroxyphenyl)-; (4-Hydroxyphenyl)acetonitrile; 4-(Cyanomethyl)phenol; 4-Hydroxybenzyl cyanide; 4-Hydroxybenzylnitrile; NSC 76080; p-Hydroxybenzyl cyanide; p-Hydroxyphenylacetonitrile; α-Cyano-p-cresol

Technical Data

IUPAC Name:	2-(4-hydroxyphenyl)acetonitrile
Description:	4-Hydroxyphenylacetonitrile is purified from the leaves of Moringa oleifera lam., moringaceae. It shows strong antioxidative activity.
Molecular Weight:	133.15
Molecular Formula:	C8H7NO
Canonical SMILES:	C1=CC(=CC=C1CC#N)O
InChI:	InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChI Key:	AYKYOOPFBCOXSL-UHFFFAOYSA-N
Boiling Point:	330.0±0.0°C at 760 mmHg
Melting Point:	65-70°C
Flash Point:	178ºC
Purity:	≥95%
Density:	1.167±0.06 g/cm3
Solubility:	Soluble in Chloroform, DMSO, Methanol (Slightly)
Appearance:	Light Brown to Beige Solid
Storage:	Store at 2-8°C
MDL:	MFCD00002383
LogP:	1.45828
Refractive Index:	1.573
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	8.91E-05mmHg at 25°C

GHS Hazard Statement:	H302 (97.83%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22058791	20111001	2-(4-Hy-droxy-phen-yl)-3-(trimethyl-sil-yl)propanaminium chloride	Acta crystallographica. Section E, Structure reports online
21674789	20110601	Phytochemical analysis and antimicrobial activity of Cardaria draba (L.) Desv. volatiles	Chemistry & biodiversity
20229365	20100701	Novel phenolic glycosides, adenophorasides A-E, from Adenophora roots	Journal of natural medicines
20531958	20100601	Design of group IIA secreted/synovial phospholipase A(2) inhibitors: an oxadiazolone derivative suppresses chondrocyte prostaglandin E(2) secretion	PloS one
18995873	20081201	Sinapis phylogeny and evolution of glucosinolates and specific nitrile degrading enzymes	Phytochemistry

Complexity:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	133.052763847
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	133.052763847
Rotatable Bond Count:	1
Topological Polar Surface Area:	44 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5