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| CAS No.: | 17345-61-8 |
|---|---|
| Name: | 3,4-Dihydroxybenzonitrile |
| Article Data: | 40 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C7H5NO2 |
| Molecular Weight: | 135.122 |
| Synonyms: | 3,4-DihydroxyI benzonitrile 98%;3,4-Dihydroxy benzonitrile;4-Cyanocatechol; |
| EINECS: | 241-367-9 |
| Density: | 1.42 g/cm3 |
| Melting Point: | 155-159 °C(lit.) |
| Boiling Point: | 334.8 °C at 760 mmHg |
| Flash Point: | 156.3 °C |
| Solubility: | insoluble in water |
| Appearance: | Off-white powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37-36/37/39-26-22 |
| Transport Information: | UN 3439 |
| PSA: | 64.25000 |
| LogP: | 0.96948 |
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Specification
The 3,4-Dihydroxybenzonitrile with cas registry number of 17345-61-8 has the appearance of off-white powder. It belongs to several categories including Aromatic Nitriles; Nitrile; Nitriles; API intermediates with EINECS registry number of 241-367-9. Both its systematic name and IUPAC name are the same which is called 3,4-dihydroxybenzonitrile.
The physical properties about this chemical are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 13.15; (6)ACD/BCF (pH 7.4): 8.13; (7)ACD/KOC (pH 5.5): 219.56; (8)ACD/KOC (pH 7.4): 135.68; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.647; (13)Molar Refractivity: 34.37 cm3; (14)Molar Volume: 94.5 cm3; (15)Surface Tension: 80.8 dyne/cm ; (16)Density: 1.42 g/cm3; (17)Flash Point: 156.3 °C; (18)Enthalpy of Vaporization: 60.07 kJ/mol; (19)Boiling Point: 334.8 °C at 760 mmHg; (20)Vapour Pressure: 6.43E-05 mmHg at 25°C.
Preparation of 3,4-Dihydroxybenzonitrile: this chemical can be made by 3,4-dihydroxy-benzaldehyde-oxime. The reaction occurs for 5 hours at temperature of 125 ℃with 40% yield.
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Uses of 3,4-Dihydroxybenzonitrile: this chemical can react with ethanol to give 3,4-Dihydroxybenzimidsaeureethylesterhydrochlorid by using reagent 10 mol / l HCl in EtOH at temperature 4 ℃. The reaction needs 15 days with 46% yield.
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When you are using this chemical, please be cautious about it as the following:
This chemcial is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. Therefore wear suitable protective clothing, gloves and eye/face protection during using it. And do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(O)c(O)cc1;
(2)InChI: InChI=1/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H;
(3)InChIKey: NUWHYWYSMAPBHK-UHFFFAOYAE