1H-Imidazole-5-carboxylicacid, 4-nitro-1-(phenylmethyl)- supplier

Name
4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID
EINECS
CAS No. 82228-58-8
Article Data1
CAS DataBase
Density 1.47 g/cm³
Solubility
Melting Point
Formula C₁₁H₉N₃O₄
Boiling Point 522.165 °C at 760 mmHg
Molecular Weight 247.21
Flash Point 269.596 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Nitro-1-(phenylmethyl)-1H-imidazole-5-carboxylic acid;
PSA 100.94000
LogP 2.06100

1H-Imidazole-5-carboxylicacid, 4-nitro-1-(phenylmethyl)- 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

Product Name

4-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID

1H-Imidazole-5-carboxylicacid, 4-nitro-1-(phenylmethyl)- Specification

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