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789-07-1

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Basic Information
CAS No.: 789-07-1
Name: 2-NITROPYRENE
Article Data: 1
Molecular Structure:
Molecular Structure of 789-07-1 (2-NITROPYRENE)
Formula: C16H9NO2
Molecular Weight: 247.253
Synonyms: 2-Nitropyrene;
Density: 1.422 g/cm3
Boiling Point: 455.7 °C at 760 mmHg
Flash Point: 230.3 °C
PSA: 45.82000
LogP: 5.01540
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Specification

The Pyrene, 2-nitro-, with the CAS registry number 789-07-1, is also known as CCRIS 3374. This chemical's molecular formula is C16H9NO2 and molecular weight is 247.24816. Its IUPAC name is called 2-nitropyrene. This chemical's classification codes are Mutation data and Tumor data.

Physical properties of Pyrene, 2-nitro-: (1)ACD/LogP: 4.90; (2)ACD/LogD (pH 5.5): 4.9; (3)ACD/LogD (pH 7.4): 4.9; (4)ACD/BCF (pH 5.5): 3124.26; (5)ACD/BCF (pH 7.4): 3124.26; (6)ACD/KOC (pH 5.5): 11044.21; (7)ACD/KOC (pH 7.4): 11044.21; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.87; (11)Molar Refractivity: 79 cm3; (12)Molar Volume: 173.8 cm3; (13)Surface Tension: 71.3 dyne/cm; (14)Density: 1.422 g/cm3; (15)Flash Point: 230.3 °C; (16)Enthalpy of Vaporization: 68.81 kJ/mol; (17)Boiling Point: 455.7 °C at 760 mmHg; (18)Vapour Pressure: 4.63E-08 mmHg at 25°C.

Preparation of Pyrene, 2-nitro-: this chemical can be prepared by 2-nitro-4,5,9,10-tetrahydropyrene. This reaction will need reagent DDQ and solvent benzene. The reaction time is 48 hours. The yield is about 98%.

Pyrene, 2-nitro- can be prepared by 2-nitro-4,5,9,10-tetrahydropyrene

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)[N+](=O)[O-])C=C2
(2)InChI: InChI=1S/C16H9NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H
(3)InChIKey: MAZCGYFIOOIVHE-UHFFFAOYSA-N