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| CAS No.: | 19179-36-3 |
|---|---|
| Name: | 3,5-DIHYDROXYBENZONITRILE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H5NO2 |
| Molecular Weight: | 135.122 |
| Synonyms: | a-Resorcylonitrile (6CI,8CI);3,5-Dihydroxybenzonitrile;5-Cyanoresorcinol; |
| EINECS: | 242-859-6 |
| Density: | 1.42 g/cm3 |
| Melting Point: | 190-193 °C |
| Boiling Point: | 336.4 °C at 760 mmHg |
| Flash Point: | 157.2 °C |
| Solubility: | soluble in water |
| Appearance: | white to light yellow crystal |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 64.25000 |
| LogP: | 0.96948 |
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Specification
The Benzonitrile,3,5-dihydroxy-, with the CAS registry number 19179-36-3, is also known as ZINC02565999. It belongs to the product category of Aromatic Nitriles. Its EINECS registry number is 242-859-6. This chemical's molecular formula is C7H5NO2 and molecular weight is 135.1201. Its IUPAC name is called 3,5-dihydroxybenzonitrile.
Physical properties of Benzonitrile,3,5-dihydroxy-: (1)ACD/LogP: 1.76; (2)ACD/LogD (pH 5.5): 1.76; (3)ACD/LogD (pH 7.4): 1.68; (4)ACD/BCF (pH 5.5): 12.79; (5)ACD/BCF (pH 7.4): 10.54; (6)ACD/KOC (pH 5.5): 215.55; (7)ACD/KOC (pH 7.4): 177.59; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.647; (12)Molar Refractivity: 34.37 cm3; (13)Molar Volume: 94.5 cm3; (14)Surface Tension: 80.8 dyne/cm; (15)Density: 1.42 g/cm3; (16)Flash Point: 157.2 °C; (17)Enthalpy of Vaporization: 60.25 kJ/mol; (18)Boiling Point: 336.4 °C at 760 mmHg; (19)Vapour Pressure: 5.78E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-dihydroxy-benzoic acid. This reaction will need reagent CO(NH2)2, H2NSO3H, Al2O3. The reaction time is 13 min. The yield is about 20%.
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Uses of Benzonitrile,3,5-dihydroxy-: it can be used to produce 3-hydroxy-5-methoxybenzonitrile by heating. This reaction will need reagent K2CO3 and solvent acetonitrile with reaction time of 2 hours. The yield is about 76%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C=C1O)O)C#N
(2)InChI: InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H
(3)InChIKey: ABHOEQJNEOMTEK-UHFFFAOYSA-N