CAS No.14191-95-8,4-Hydroxybenzyl cyanide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	14191-95-8
Name:	4-Hydroxybenzyl cyanide
Article Data:	43

Formula:	C₈H₇NO
Molecular Weight:	133.15
Synonyms:	Acetonitrile,(p-hydroxyphenyl)- (6CI,8CI);(4-Hydroxyphenyl)acetonitrile;4-(Cyanomethyl)phenol;4-Hydroxybenzeneacetonitrile;4-Hydroxybenzyl cyanide;4-Hydroxybenzylnitrile;NSC 76080;p-Hydroxybenzyl cyanide;p-Hydroxyphenylacetonitrile;a-Cyano-p-cresol;
EINECS:	238-046-0
Density:	1.167 g/cm³
Melting Point:	68-72 °C
Boiling Point:	330 °C at 760 mmHg
Flash Point:	137.2 °C
Solubility:	slightly soluble in water
Appearance:	light brown solid
Hazard Symbols:	Xn,Xi
Risk Codes:	20/21/22-36/37/38
Safety:	36/37-36/37/39-26
PSA:	44.02000
LogP:	1.45828

Synthetic route

: 838-96-0
2-[4-(benzyloxy)phenyl]acetonitrile

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
With tetrachlorosilane; borontrifluoride acetic acid; lithium iodide In toluene; acetonitrile at 70℃; for 2h;	98%

: 107-31-3
Methyl formate

: 623-05-2
(4-hydroxyphenyl)methanol

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
With sulfuric acid In methanol; dichloromethane; water	96%

: 104-47-2
p-methoxybenzylnitrile

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
Stage #1: p-methoxybenzylnitrile With aluminum (III) chloride In toluene at 20 - 70℃; for 4.33 - 6.5h; Stage #2: With hydrogenchloride; water In toluene at 20℃;	95.41%
Stage #1: p-methoxybenzylnitrile With aluminium trichloride In toluene at 70℃; Stage #2: With hydrogenchloride; water at 20℃; Further stages.;	84%
With 1-butylpyridinium bromide at 100℃; Microwave irradiation; Neat (no solvent);	84%

: 623-05-2
(4-hydroxyphenyl)methanol

: 109-94-4
formic acid ethyl ester

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
In ethanol	94%

: 16532-79-9
4-Bromophenylacetonitrile

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
With tris(6,6'-diamino-2,2'-bipyridine); 4,4-diphenyl-1,3,5,7,8-pentamethyl-2,6-diethyl-4-bora-3a,4a-diaza-s-indacene; Br2Ni*3H2O; water; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetonitrile at 20℃; for 24h; Glovebox; Irradiation; Inert atmosphere;	89%

: 91983-26-5
4-(cyanomethyl)phenylboronic acid

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
With oxygen; triethylamine In acetonitrile under 760.051 Torr; for 24h; Irradiation; Green chemistry;	85%

: 998-30-1
Triethoxysilane

: 17194-82-0
2-(4-hydroxyphenyl)acetamide

A: 14191-95-8
4-cyanomethylphenol

B: C12H30O7Si2

Conditions

Conditions	Yield
With C22H48FeOP4 In tetrahydrofuran at 60℃; for 24h; Inert atmosphere; Schlenk technique;	A 85% B n/a

...Expand

: 17194-82-0
2-(4-hydroxyphenyl)acetamide

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
With Triethoxysilane; C43H50FeP4Si; zinc dibromide In tetrahydrofuran at 40℃; for 30h; Schlenk technique;	82%
With diphenylsilane; FeH(PMe3)2(SiPh(NCH2PPh2)2C6H4) In tetrahydrofuran at 70℃; for 24h; Schlenk technique; Inert atmosphere;	55%

: 122-87-2
N-(hydroxyphenyl)glycine

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
With sodium hydroxide In water; N,N-dimethyl-formamide	80%

: 773837-37-9
sodium cyanide

: 623-05-2
(4-hydroxyphenyl)methanol

: 14191-95-8
4-cyanomethylphenol

Conditions

Conditions	Yield
In N,N-dimethyl-formamide	67%
In N,N-dimethyl-formamide at 120℃; for 26h; Inert atmosphere;	546 mg
With tetrabutylammomium bromide

Raw Materials

108-24-7

107-31-3

15451-04-4

104-47-2

3544-25-0

106-44-5

937-62-2

Downstream Products

51-67-2

446-72-0

106-44-5

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Specification

The IUPAC name of 4-Hydroxybenzyl cyanide is 2-(4-hydroxyphenyl)acetonitrile. With the CAS registry number 14191-95-8, it is also named as p-Hydroxyphenylacetonitrile. The product's categories are Aromatic Nitriles; Aromatics; Inhibitors. Besides, it is light brown solid, which should be stored in a tightly closed container in a ventilated, dark, cool and dry place. In addition, this chemical is slightly soluble in water.

Physical properties about 4-Hydroxybenzyl cyanide are: (1)ACD/LogP: -1.79; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.29; (4)ACD/LogD (pH 7.4): -4.29; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.579; (13)Molar Refractivity: 39.633 cm³; (14)Molar Volume: 119.226 cm³; (15)Polarizability: 15.712 10-24cm³; (16)Surface Tension: 63.898998260498 dyne/cm; (17)Density: 1.452 g/cm³; (18)Flash Point: 183.54 °C; (19)Enthalpy of Vaporization: 68.946 kJ/mol; (20)Boiling Point: 379.872 °C at 760 mmHg

Preparation of 4-Hydroxybenzyl cyanide: this chemical can be prepared by diazotizing and hydrolyzing of Aminopheny-lacetonitrile. The reaction equation is as follows:

Preparation of 4-Hydroxybenzyl cyanide

Uses of 4-Hydroxybenzyl cyanide: this chemical is used as intermediate for atenolol and also used in organic synthesis. Additionally, it can react with Bromomethyl-benzene to get (4-Benzyloxy-phenyl)-acetonitrile.

This reaction needs K₂CO₃ and Acetone by heating for 17 hours. The yield is 97 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2;
(2)InChIKey=AYKYOOPFBCOXSL-UHFFFAOYSA-N;
(3)Smilesc1(ccc(O)cc1)CC#N;

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	subcutaneous	250mg/kg (250mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980.