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53581-87-6

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Basic Information
CAS No.: 53581-87-6
Name: 2,4-Dichloro-5-nitrobenzalehyde
Article Data: 10
Molecular Structure:
Molecular Structure of 53581-87-6 (2,4-Dichloro-5-nitrobenzalehyde)
Formula: C7H3Cl2NO3
Molecular Weight: 220.012
Synonyms: 2,4-Dichloro-5-nitrobenzaldehyde;
Density: 1.607g/cm3
Boiling Point: 322.5 °C at 760 mmHg
Flash Point: 148.9 °C
PSA: 62.89000
LogP: 3.23730
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Specification

The Benzaldehyde,2,4-dichloro-5-nitro-, with the CAS registry number 53581-87-6, is light yellow crystal. Its molecular formula is C7H3Cl2NO3 and its systematic name is 2,4-dichloro-5-nitrobenzaldehyde. Moreover, this chemical is insoluble in water, soluble in alcohol and ether.

Other characteristics of the Benzaldehyde,2,4-dichloro-5-nitro- can be summarised as followings: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89.47; (6)ACD/BCF (pH 7.4): 89.47; (7)ACD/KOC (pH 5.5): 868.19; (8)ACD/KOC (pH 7.4): 868.19; (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: 1.64; (14)Molar Refractivity: 49.34 cm3; (15)Molar Volume: 136.8 cm3; (16)Polarizability: 19.56×10-24cm3; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.607 g/cm3; (19)Flash Point: 148.9 °C; (20)Enthalpy of Vaporization: 56.44 kJ/mol; (21)Boiling Point: 322.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000278 mmHg at 25°C.

Synthesis of this chemcial: First of all, take 2,4-Dichlorobenzene formaldehyde batches into tuming nitric acid(the tuming nitric acid is cooled to -5 °C), then continue to stir it at 0 °C for 6h. Secondly, dump it into ice in order to get precipitation. Through filtration, drying, recrystallization with ethanol, the product is finished and its yield is 49 %.

You can still convert the following datas into molecular structure:  
1.SMILES: O=[N+]([O-])c1cc(c(Cl)cc1Cl)C=O
2.InChI: InChI=1/C7H3Cl2NO3/c8-5-2-6(9)7(10(12)13)1-4(5)3-11/h1-3H
3.InChIKey: ZFEFNOHHULUFFM-UHFFFAOYAW