Basic information
- Name:
Benzeneacetonitrile,4-hydroxy-
- Superlist Name:
- 4-Hydroxybenzyl cyanide
- CAS No.:
14191-95-8
- Molecular Structure:
- 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 Description:
- 36/37-36/37/39-26 Details
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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.
The other characteristics of this product can be summarized as: (1)EINECS: 238-046-0; (2)ACD/LogP: 0.71; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.71; (5)ACD/LogD (pH 7.4): 0.71; (6)ACD/BCF (pH 5.5): 2.05; (7)ACD/BCF (pH 7.4): 2.04; (8)ACD/KOC (pH 5.5): 58.16; (9)ACD/KOC (pH 7.4): 57.83; (10)H bond acceptors: 2; (11)H bond donors: 1; (12)Freely Rotating Bonds: 2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 37.59 cm3; (15)Molar Volume: 114 cm3; (16)Surface Tension: 52.5 dyne/cm; (17)Density: 1.167 g/cm3; (18)Flash Point: 137.2 °C; (19)Melting point: 68-72 °C; (20)Enthalpy of Vaporization: 59.53 kJ/mol; (21)Boiling Point: 330 °C at 760 mmHg; (22)Vapour Pressure: 8.91E-05 mmHg at 25 °C.
Preparation of 4-Hydroxybenzyl cyanide: this chemical can be prepared by diazotizing and hydrolyzing of Aminopheny-lacetonitrile. The reaction equation is as follows:
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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.
People can use the following data to convert to the molecule structure.
(1)SMILES:N#CCc1ccc(O)cc1
(2)InChI:InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
(3)InChIKey:AYKYOOPFBCOXSL-UHFFFAOYAG
(4)Std. InChI:InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
(5)Std. InChIKey:AYKYOOPFBCOXSL-UHFFFAOYSA-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. |
