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| CAS No.: | 19179-31-8 |
|---|---|
| Name: | 3,5-Dimethoxybenzonitrile |
| Article Data: | 48 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H9NO2 |
| Molecular Weight: | 163.176 |
| Synonyms: | NSC 73710; |
| EINECS: | 242-858-0 |
| Density: | 1.12 g/cm3 |
| Melting Point: | 87-89 °C(lit.) |
| Boiling Point: | 261.4 °C at 760 mmHg |
| Flash Point: | 104.9 °C |
| Appearance: | white to beige or grey crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 42.25000 |
| LogP: | 1.57548 |
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Specification
The Benzonitrile,3,5-dimethoxy- with the CAS number 19179-31-8 is also called 3,5-Dimethoxybenzonitrile. Its molecular formula is C9H9NO2. The EINECS registry number is 242-858-0. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitriles; (3)Anisoles, Alkyloxy Compounds & Phenylacetates; (4)C8 to C9; (5)Cyanides/Nitriles; (6)Nitrogen Compounds.
The properties of the Benzonitrile,3,5-dimethoxy- are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.21; (6)ACD/BCF (pH 7.4): 4.21; (7)ACD/KOC (pH 5.5): 97.34; (8)ACD/KOC (pH 7.4): 97.34; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 44.05 cm3; (15)Molar Volume: 144.9 cm3; (16)Polarizability: 17.46×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Enthalpy of Vaporization: 49.92 kJ/mol; (19)Vapour Pressure: 0.0116 mmHg at 25°C.
Preparation: This chemical can be prepared by 3,5-dimethoxy-benzaldehyde. This reaction needs reagent Cu(0), O2, NH4Cl and solvent pyridine at temperature of 60 °C. The reaction time is 24 hours. The yield is 99%.
Uses: This chemical can react with 2-amino-ethanethiol to prepare 2-(3,5-dimethoxy-phenyl)-4,5-dihydro-thiazole. This reaction needs solvent ethanol at heating condition. The reaction time is 5.0 hours. The yield is 59%.
While using this chemical, you should be very cautious. This chemical is Harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing and gloves. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(OC)cc(OC)c1
(2)InChI: InChI=1/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
(3)InChIKey: NVTHWSJNXVDIKR-UHFFFAOYAL
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. |