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

Name
5-NITRO-1-(PHENYLMETHYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
EINECS
CAS No. 69195-96-6
Article Data3
CAS DataBase
Density 1.47 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Nitro-1-(phenylmethyl)-1H-imidazole-4-carboxylic acid;
PSA 100.94000
LogP 2.06100

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

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

Product Name

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

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

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