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91137-27-8

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Basic Information
CAS No.: 91137-27-8
Name: 1-METHYL-5-NITRONAPHTHALENE
Article Data: 6
Molecular Structure:
Molecular Structure of 91137-27-8 (1-METHYL-5-NITRONAPHTHALENE)
Formula: C11H9NO2
Molecular Weight: 187.198
Synonyms: 1-Methyl-5-nitronaphthalene;
Density: 1.234g/cm3
Boiling Point: 324.6 °C at 760 mmHg
Flash Point: 155.5 °C
PSA: 45.82000
LogP: 3.57960
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Specification

The 1-Methyl-5-nitro-naphthalene, with CAS registry number 91137-27-8, has the systematic name of 1-methyl-5-nitronaphthalene. And its IUPAC name is the same one. This chemical has the system generated number of 0091137278. The chemical formula of this chemical is C11H9NO2.

Physical properties of 1-Methyl-5-nitro-naphthalene: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 343.33; (6)ACD/BCF (pH 7.4): 343.33; (7)ACD/KOC (pH 5.5): 2273.35; (8)ACD/KOC (pH 7.4): 2273.35; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 55.46 cm3; (15)Molar Volume: 151.6 cm3; (16)Polarizability: 21.98×10-24cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Enthalpy of Vaporization: 54.41 kJ/mol; (19)Vapour Pressure: 0.000461 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc2c1cccc2C
(2)InChI: InChI=1/C11H9NO2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3
(3)InChIKey: AOSRALZFDNFXFZ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C11H9NO2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3
(5)Std. InChIKey: AOSRALZFDNFXFZ-UHFFFAOYSA-N