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CAS No.: | 21962-47-0 |
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Name: | 2-CYANO-4-METHOXYBENZALDEHYDE |
Molecular Structure: | |
Formula: | C9H7NO2 |
Molecular Weight: | 161.16 |
Synonyms: | Phthalaldehydonitrile,5-methoxy- (8CI);m-Anisonitrile, 6-formyl-; |
Density: | 1.186 g/cm3 |
Boiling Point: | 329.906 °C at 760 mmHg |
Flash Point: | 143.695 °C |
PSA: | 50.09000 |
LogP: | 1.37938 |
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The Benzonitrile,2-formyl-5-methoxy-, with CAS registry number 21962-47-0, has the systematic name of 2-formyl-5-methoxy-benzonitrile. Besides this, it is also called 2-Cyano-4-methoxybenzaldehyde. And the chemical formula of this chemical is C9H7NO2.
Physical properties of Benzonitrile,2-formyl-5-methoxy-: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.367; (4)ACD/LogD (pH 7.4): 1.367; (5)ACD/BCF (pH 5.5): 6.442; (6)ACD/BCF (pH 7.4): 6.442; (7)ACD/KOC (pH 5.5): 132.038; (8)ACD/KOC (pH 7.4): 132.038; (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: 1.54; (14)Molar Refractivity: 42.654 cm3; (15)Molar Volume: 135.924 cm3; (16)Polarizability: 16.909×10-24cm3; (17)Surface Tension: 48.564 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 143.695 °C; (20)Enthalpy of Vaporization: 57.243 kJ/mol; (21)Boiling Point: 329.906 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(c(c1)C#N)C=O
(2)InChI: InChI=1/C9H7NO2/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4,6H,1H3
(3)InChIKey: KEDMRUNNPUDXOQ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H7NO2/c1-12-9-3-2-7(6-11)8(4-9)5-10/h2-4,6H,1H3
(5)Std. InChIKey: KEDMRUNNPUDXOQ-UHFFFAOYSA-N