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| CAS No.: | 138642-47-4 |
|---|---|
| Name: | 2-BROMO-5-METHOXYBENZONITRILE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C8H6BrNO |
| Molecular Weight: | 212.046 |
| Synonyms: | 4-Bromo-3-cyanoanisole;4-Bromo-3-cyanoanisole, 6-Bromo-m-anisonitrile;2-BroMo-5-Methoxybenzonitrile 97% |
| Density: | 1.563 g/cm3 |
| Melting Point: | 90-92 °C |
| Boiling Point: | 292.774 °C at 760 mmHg |
| Flash Point: | 130.865 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36/37 |
| Transport Information: | UN 3439 |
| PSA: | 33.02000 |
| LogP: | 2.32938 |
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- Total:37 Page 1 of 1 1
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Specification
The Benzonitrile,2-bromo-5-methoxy- is an organic compound with the formula C8H6BrNO. With the CAS registry number 138642-47-4, the systematic name of this chemical is 2-bromo-5-methoxybenzonitrile. The product's categories are Aromatic Nitriles; C8 to C9Chemical Synthesis; Cyanides/Nitriles; New Products for Chemical Synthesis; Nitrogen Compounds; Organic Building Blocks.
Physical properties about Benzonitrile,2-bromo-5-methoxy- are: (1)ACD/LogP: 2.86; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 32; (5)ACD/BCF (pH 7.4): 32; (6)ACD/KOC (pH 5.5): 415; (7)ACD/KOC (pH 7.4): 415; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 33.02 Å2; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 45.406 cm3; (13)Molar Volume: 135.637 cm3; (14)Polarizability: 18×10-24cm3; (15)Surface Tension: 51.129 dyne/cm; (16)Density: 1.563 g/cm3; (17)Flash Point: 130.865 °C; (18)Enthalpy of Vaporization: 53.23 kJ/mol; (19)Boiling Point: 292.774 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(ccc1Br)OC
(2)InChI: InChI=1/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
(3)InChIKey: ZQONVYONOASKIY-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
(5)Std. InChIKey: ZQONVYONOASKIY-UHFFFAOYSA-N