Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1H-Imidazole-4-carboxylicacid, 5-nitro-1-(phenylmethyl)- |
EINECS | N/A |
CAS No. | 69195-96-6 | Density | 1.47 g/cm3 |
PSA | 100.94000 | LogP | 2.06100 |
Solubility | N/A | Melting Point |
154-156 °C |
Formula | C11H9N3O4 | Boiling Point | 522.165 °C at 760 mmHg |
Molecular Weight | 247.21 | Flash Point | 269.596 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
5-Nitro-1-(phenylmethyl)-1H-imidazole-4-carboxylic acid; |
Article Data | 3 |
The CAS registry number of 1H-Imidazole-4-carboxylicacid, 5-nitro-1-(phenylmethyl)- is 69195-96-6. This chemical is also named as 5-Nitro-1-(phenylmethyl)-1H-imidazole-4-carboxylic acid. In addition, its molecular formula is C11H9N3O4 and molecular weight is 247.21. Its systematic name and IUPAC name are the same which is called 1-Benzyl-5-nitro-1H-imidazole-4-carboxylic acid.
Physical properties about 1H-Imidazole-4-carboxylicacid, 5-nitro-1-(phenylmethyl)- are: (1)ACD/LogP: 1.56; (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): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.666; (13)Molar Refractivity: 62.514 cm3; (14)Molar Volume: 168.148 cm3; (15)Surface Tension: 66.483 dyne/cm; (16)Density: 1.47 g/cm3; (17)Flash Point: 269.596 °C; (18)Enthalpy of Vaporization: 83.75 kJ/mol; (19)Boiling Point: 522.165 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1c(ncn1Cc2ccccc2)C(=O)O
(2)InChI: InChI=1/C11H9N3O4/c15-11(16)9-10(14(17)18)13(7-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
(3)InChIKey: AOEZXACMKKLMIY-UHFFFAOYAK