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| CAS No.: | 127666-99-3 |
|---|---|
| Name: | 2-CHLORO-4-METHOXYBENZONITRILE |
| Article Data: | 6 |
| Molecular Structure: | |
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|
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| Formula: | C8H6ClNO |
| Molecular Weight: | 167.595 |
| Synonyms: | Trifluoro-p-tolunitrile |
| Density: | 1.253 g/cm3 |
| Melting Point: | 71-75 °C |
| Boiling Point: | 296.588 °C at 760 mmHg |
| Flash Point: | 133.172 °C |
| Appearance: | White solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 33.02000 |
| LogP: | 2.22028 |
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Specification
The 2-Chloro-4-methoxybenzonitrile, with CAS registry number 127666-99-3, belongs to the following product category: Phenyls & Phenyl-Het. It has the systematic name of 2-chloro-4-methoxybenzonitrile. Besides this, it is also called Benzonitrile, 2-chloro-4-methoxy-. And the chemical formula of this chemical is C8H6ClNO.
Physical properties of 2-Chloro-4-methoxybenzonitrile: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 62.24; (6)ACD/BCF (pH 7.4): 62.24; (7)ACD/KOC (pH 5.5): 669.62; (8)ACD/KOC (pH 7.4): 669.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 42.51 cm3; (15)Molar Volume: 133.7 cm3; (16)Polarizability: 16.85×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Enthalpy of Vaporization: 53.64 kJ/mol; (19)Vapour Pressure: 0.00142 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1Cl)OC
(2)InChI: InChI=1/C8H6ClNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
(3)InChIKey: YLKLNODUMSCTIV-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H6ClNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
(5)Std. InChIKey: YLKLNODUMSCTIV-UHFFFAOYSA-N