Name: 4-METHOXY-2-NITRO-BENZALDEHYDE
SKU: 22996-21-0

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Basic Information

Molecular Structure:
CAS No.:	22996-21-0
Name:	4-METHOXY-2-NITRO-BENZALDEHYDE
Article Data:	22

Formula:	C₈H₇NO₄
Molecular Weight:	181.148
Synonyms:	4-Methoxy-2-nitrobenzaldehyde;NSC 617208;2-Nitro-4-methoxybenzaldehyde;p-Anisaldehyde,2-nitro- (6CI,7CI,8CI);
Density:	1.322 g/cm³
Melting Point:	95.5-96 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
Boiling Point:	354.7 °C at 760 mmHg
Flash Point:	184.2 °C
Hazard Symbols:	Xi
PSA:	72.12000
LogP:	1.93910

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Specification

This product is an organic compound with the formula C₈H₇NO₄. The IUPAC name of this chemical is 4-methoxy-2-nitrobenzaldehyde. With the CAS registry number 22996-21-0, it is also named as benzaldehyde, 4-methoxy-2-nitro-. The product's categories are Aldehydes; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. In addition, the molecular weight is 181.14.

The other characteristics of 4-Methoxy-2-nitrobenzaldehyde can be summarized as: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 72.12 Å²; (7)Index of Refraction: 1.59; (8)Molar Refractivity: 46.22 cm³; (9)Molar Volume: 136.9 cm³; (10)Polarizability: 18.32×10^-24 cm³; (11)Surface Tension: 50.1 dyne/cm; (12)Enthalpy of Vaporization: 59.98 kJ/mol; (13)Vapour Pressure: 3.28E-05 mmHg at 25°C; (14)Rotatable Bond Count: 2; (15)Exact Mass: 181.037508; (16)MonoIsotopic Mass: 181.037508; (17)Topological Polar Surface Area: 72.1; (18)Heavy Atom Count: 13; (19)Complexity: 201.

People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)c1c(ccc(OC)c1)C=O
2. InChI:InChI=1/C8H7NO4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3
3. InChIKey:KLTDQLIGNSBZPO-UHFFFAOYAP
4. Std. InChI:InChI=1S/C8H7NO4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3
5. Std. InChIKey:KLTDQLIGNSBZPO-UHFFFAOYSA-N