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52978-83-3

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Basic Information
CAS No.: 52978-83-3
Name: 2,3,4-TRIMETHOXY-6-NITROBENZALDEHYDE
Article Data: 10
Molecular Structure:
Molecular Structure of 52978-83-3 (2,3,4-TRIMETHOXY-6-NITROBENZALDEHYDE)
Formula: C10H11NO6
Molecular Weight: 241.2
Synonyms: 2,3,4-TRIMETHOXY-6-NITROBENZALDEHYDE
Density: 1.304 g/cm3
Boiling Point: 425.078 °C at 760 mmHg
Flash Point: 203.646 °C
PSA: 90.58000
LogP: 1.95630
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Specification

The CAS registry number of Benzaldehyde, 2,3,4-trimethoxy-6-nitro- is 52978-83-3. This chemical's molecular formula is C10H11NO6 and molecular weight is 241.1974. What's more, its  systematic name is called 2,3,4-Trimethoxy-6-nitrobenzaldehyde.

Physical properties about Benzaldehyde, 2,3,4-trimethoxy-6-nitro- are: (1)ACD/LogP: 2.56; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 36; (6)ACD/BCF (pH 7.4): 36; (7)ACD/KOC (pH 5.5): 451; (8)ACD/KOC (pH 7.4): 451; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 90.58 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 59.587 cm3; (15)Molar Volume: 184.948 cm3; (16)Polarizability: 23.622×10-24 cm3; (17)Surface Tension: 44.553 dyne/cm; (18)Density: 1.304 g/cm3; (19)Flash Point: 203.646 °C; (20)Enthalpy of Vaporization: 67.967 kJ/mol; (21)Boiling Point: 425.078 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COc1c(OC)c(C=O)c(cc1OC)N(=O)=O
(2) InChI: InChI=1/C10H11NO6/c1-15-8-4-7(11(13)14)6(5-12)9(16-2)10(8)17-3/h4-5H,1-3H3
(3) InChIKey: BARDBXITMSPPQC-UHFFFAOYAR