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Name |
2,5-Dimethoxybenzonitrile |
EINECS | 226-169-2 |
CAS No. | 5312-97-0 | Density | 1.12g/cm3 |
PSA | 42.25000 | LogP | 1.57548 |
Solubility | N/A | Melting Point |
81-85 °C(lit.) |
Formula | C9H9NO2 | Boiling Point | 288.8 °C at 760 mmHg |
Molecular Weight | 163.176 | Flash Point | 119.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2,5-Dimethoxybenzonitrile;2-Cyano-4-methoxyanisole;NSC 27019; |
Article Data | 29 |
The Benzonitrile,2,5-dimethoxy-, with CAS registry number 5312-97-0, belongs to the following product categories: (1)Aromatic Nitriles; (2)Anisoles, Alkyloxy Compounds & Phenylacetates; (3)Nitriles; (4)C8 to C9; (5)Cyanides/Nitriles; (6)Nitrogen Compounds. It has the systematic name of 2,5-dimethoxybenzonitrile. And the chemical formula of this chemical is C9H9NO2. What's more, its EINECS is 226-169-2.
Physical properties of Benzonitrile,2,5-dimethoxy-: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.79; (6)ACD/BCF (pH 7.4): 11.79; (7)ACD/KOC (pH 5.5): 203.53; (8)ACD/KOC (pH 7.4): 203.53; (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)Density: 1.12 g/cm3; (19)Flash Point: 119.4 °C; (20)Enthalpy of Vaporization: 52.8 kJ/mol; (21)Boiling Point: 288.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00229 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,5-dimethoxy-benzaldehyde. This reaction will need reagents NH4OAc, nitroethane and solvent acetic acid. The reaction time is 10 hour(s).
Uses of Benzonitrile,2,5-dimethoxy-: it can be used to produce 5-hydroxy-2-methoxy-benzonitrile. The reaction will need reagents n-Bu4NI, BCl3 and solvent CH2Cl2. The reaction temperature is -78 - 20 ℃. The yield is about 87%.
When you are using this chemical, please be cautious about it as the following:
The Benzonitrile,2,5-dimethoxy- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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(OC)ccc1OC
(2)InChI: InChI=1/C9H9NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,1-2H3
(3)InChIKey: HWAMEJIMXIXLIH-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H9NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,1-2H3
(5)Std. InChIKey: HWAMEJIMXIXLIH-UHFFFAOYSA-N