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| CAS No.: | 72371-46-1 |
|---|---|
| Name: | (2-METHOXY-PHENYL)-OXO-ACETONITRILE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H7NO2 |
| Molecular Weight: | 161.16 |
| Synonyms: | 2-Methoxy-a-oxobenzeneacetonitrile;2-Methoxybenzoyl cyanide;o-Methoxybenzoyl cyanide;(2-methoxyphenyl)(oxo)acetonitrile; |
| Density: | 1.164 g/cm3 |
| Melting Point: | 56 °C |
| Boiling Point: | 272.9 °C at 760 mmHg |
| Flash Point: | 116.9 °C |
| PSA: | 50.09000 |
| LogP: | 1.40148 |
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- Total:15 Page 1 of 1 1
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Specification
The Benzeneacetonitrile,2-methoxy-a-oxo-, with the CAS registry number 72371-46-1, has the systematic name of (2-methoxyphenyl)(oxo)acetonitrile. And the molecular formula of this chemical is C9H7NO2. In addition, it should be stored in the dry and cool environment.
The physical properties of Benzeneacetonitrile,2-methoxy-a-oxo- are as following: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.27; (6)ACD/BCF (pH 7.4): 2.27; (7)ACD/KOC (pH 5.5): 62.5; (8)ACD/KOC (pH 7.4): 62.5; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 42.87 cm3; (15)Molar Volume: 138.3 cm3; (16)Polarizability: 16.99×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 116.9 °C; (20)Enthalpy of Vaporization: 51.12 kJ/mol; (21)Boiling Point: 272.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00591 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccccc1C(=O)C#N
(2)InChI: InChI=1/C9H7NO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,1H3
(3)InChIKey: IYHWLEGZZRUPSK-UHFFFAOYAF