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82228-58-8

Basic Information
CAS No.: 82228-58-8
Name: 4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 82228-58-8 (4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID)
Formula: C11H9N3O4
Molecular Weight: 247.21
Synonyms: 4-Nitro-1-(phenylmethyl)-1H-imidazole-5-carboxylic acid;
Density: 1.47 g/cm3
Boiling Point: 522.165 °C at 760 mmHg
Flash Point: 269.596 °C
PSA: 100.94000
LogP: 2.06100
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Specification

The 1H-Imidazole-5-carboxylicacid, 4-nitro-1-(phenylmethyl)-, with the CAS registry number 82228-58-8, is also known as 4-Nitro-1-(phenylmethyl)-1H-imidazole-5-carboxylic acid. This chemical's molecular formula is C11H9N3O4 and molecular weight is 247.21. What's more, its systematic name is 1-Benzyl-4-nitro-1H-imidazole-5-carboxylic acid.

Physical properties about 1H-Imidazole-5-carboxylicacid, 4-nitro-1-(phenylmethyl)- are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 1; (9)4 Polar Surface Area: 100.94 Å2; (10)Index of Refraction: 1.666; (11)Molar Refractivity: 62.514 cm3; (12)Molar Volume: 168.148 cm3; (13)Polarizability: 24.783×10-24 cm3; (14)Surface Tension: 66.483 dyne/cm; (15)Density: 1.47 g/cm3; (16)Flash Point: 269.596 °C; (17)Enthalpy of Vaporization: 83.75 kJ/mol; (18)Boiling Point: 522.165 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2ncn(Cc1ccccc1)c2C(O)=O
(2) InChI: InChI=1/C11H9N3O4/c15-11(16)9-10(14(17)18)12-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
(3) InChIKey: PYRJLVPDLIDBNE-UHFFFAOYAA