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42564-41-0

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Basic Information
CAS No.: 42564-41-0
Name: 4-METHYLAMINO-3-NITRO-BENZALDEHYDE
Article Data: 3
Molecular Structure:
Molecular Structure of 42564-41-0 (4-METHYLAMINO-3-NITRO-BENZALDEHYDE)
Formula: C8H8N2O3
Molecular Weight: 180.1607
Synonyms: 4-(Methylamino)-3-nitrobenzaldehyde;
Density: 1.36 g/cm3
Boiling Point: 341.5 °C at 760 mmHg
Flash Point: 160.3 °C
PSA: 74.92000
LogP: 2.04520
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Specification

The Benzaldehyde, 4-(methylamino)-3-nitro-, with the CAS registry number of 42564-41-0, is also known as 4-Methylamino-3-nitro-benzaldehyde. This chemical's molecular formula is C8H8N2O3 and molecular weight is 180.1607. What's more, its IUPAC name is 4-(Methylamino)-3-nitrobenzaldehyde.

Physical properties about are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 66.13 Å2; (7)Index of Refraction: 1.664; (8)Molar Refractivity: 49.16 cm3; (9)Molar Volume: 132.3 cm3; (10)Surface Tension: 58.8 dyne/cm; (11)Density: 1.36 g/cm3; (12)Flash Point: 160.3 °C; (13)Enthalpy of Vaporization: 58.51 kJ/mol; (14)Boiling Point: 341.5 °C at 760 mmHg; (15)Vapour Pressure: 8.03E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc(ccc1NC)C=O
(2) InChI: InChI=1/C8H8N2O3/c1-9-7-3-2-6(5-11)4-8(7)10(12)13/h2-5,9H,1H3
(3) InChIKey: PUJBBHWWDARUJE-UHFFFAOYAD