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| CAS No.: | 14191-95-8 |
|---|---|
| Name: | 4-Hydroxybenzyl cyanide |
| Article Data: | 43 |
| Molecular Structure: | |
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|
|
| 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 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 838-96-0
2-[4-(benzyloxy)phenyl]acetonitrile
- 14191-95-8
4-cyanomethylphenol
| Conditions | Yield |
|---|---|
| With tetrachlorosilane; borontrifluoride acetic acid; lithium iodide In toluene; acetonitrile at 70℃; for 2h; | 98% |
| Conditions | Yield |
|---|---|
| With sulfuric acid In methanol; dichloromethane; water | 96% |
- 104-47-2
p-methoxybenzylnitrile
- 14191-95-8
4-cyanomethylphenol
| 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% |
| Conditions | Yield |
|---|---|
| In ethanol | 94% |
- 16532-79-9
4-Bromophenylacetonitrile
- 14191-95-8
4-cyanomethylphenol
| 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 | Yield |
|---|---|
| With oxygen; triethylamine In acetonitrile under 760.051 Torr; for 24h; Irradiation; Green chemistry; | 85% |
| Conditions | Yield |
|---|---|
| With C22H48FeOP4 In tetrahydrofuran at 60℃; for 24h; Inert atmosphere; Schlenk technique; | A 85% B n/a |
- 17194-82-0
2-(4-hydroxyphenyl)acetamide
- 14191-95-8
4-cyanomethylphenol
| 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 | Yield |
|---|---|
| With sodium hydroxide In water; N,N-dimethyl-formamide | 80% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide | 67% |
| In N,N-dimethyl-formamide at 120℃; for 26h; Inert atmosphere; | 546 mg |
| With tetrabutylammomium bromide |
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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:
(1).jpg)
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.
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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. |