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| CAS No.: | 20357-22-6 |
|---|---|
| Name: | 4-Methyl-2-nitrobenzaldehyde |
| Molecular Structure: | |
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| Formula: | C8H7NO3 |
| Molecular Weight: | 165.148 |
| Synonyms: | 2-Nitro-4-methylbenzaldehyde; |
| Density: | 1.278 g/cm3 |
| Boiling Point: | 309.4 °C at 760 mmHg |
| Flash Point: | 154.9 °C |
| PSA: | 62.89000 |
| LogP: | 2.23890 |
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Specification
The 4-Methyl-2-nitrobenzaldehyde, with the CAS registry number of 20357-22-6, is also known as 2-Nitro-4-methylbenzaldehyde. This chemical's molecular formula is C8H7NO3 and molecular weight is 165.15. What's more, its systematic name is 4-Methyl-2-nitrobenzaldehyde.
Physical properties about the 4-Methyl-2-nitrobenzaldehyde are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.67; (6)ACD/BCF (pH 7.4): 27.67; (7)ACD/KOC (pH 5.5): 374.84; (8)ACD/KOC (pH 7.4): 374.84; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.89 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 44.37 cm3; (15)Molar Volume: 129.2 cm3; (16)Surface Tension: 51 dyne/cm; (17)Density: 1.278 g/cm3; (18)Flash Point: 154.9 °C; (19)Enthalpy of Vaporization: 55.01 kJ/mol; (20)Boiling Point: 309.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000642 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(ccc(c1)C)C=O
(2) InChI: InChI=1/C8H7NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5H,1H3
(3) InChIKey: FDYADQPZUDULNK-UHFFFAOYAN