-
Name
1H-Imidazole-4,5-dicarboxylic acid, 2-bromo-, 4,5-dimethyl ester
- EINECS
- CAS No. 705280-65-5
- Article Data12
- CAS DataBase
- Density 1.72 g/cm3
- Solubility
- Melting Point
- Formula C7H7BrN2O4
- Boiling Point 365.884 °C at 760 mmHg
- Molecular Weight 263.048
- Flash Point 175.08 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms 1H-Imidazole-4,5-dicarboxylicacid, 2-bromo-, dimethyl ester (9CI);2-Bromo-1H-imidazol-4,5-dicarboxylic aciddimethyl ester;2-Bromo-imidazole-4,5-dicarboxylic acid dimethyl ester;Dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate;Dimethyl2-bromoimidazole-4,5-dicarboxylate;
- PSA 81.28000
- LogP 0.74540
Dimethyl 2-bromoimidazole-4,5-dicarboxylate Specification
This chemical is called 1H-Imidazole-4,5-dicarboxylicacid, 2-bromo-, 4,5-dimethyl ester, and its systematic name is dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate. With the molecular formula of C7H7BrN2O4, its molecular weight is 263.05. The CAS registry number of this chemical is 705280-65-5.
Other characteristics of the 1H-Imidazole-4,5-dicarboxylicacid, 2-bromo-, 4,5-dimethyl ester can be summarised as followings: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.28 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 50.014 cm3; (15)Molar Volume: 152.95 cm3; (16)Polarizability: 19.827×10-24cm3; (17)Surface Tension: 57.522 dyne/cm; (18)Density: 1.72 g/cm3; (19)Flash Point: 175.08 °C; (20)Enthalpy of Vaporization: 61.223 kJ/mol; (21)Boiling Point: 365.884 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1nc(Br)nc1C(=O)OC
2.InChI: InChI=1/C7H7BrN2O4/c1-13-5(11)3-4(6(12)14-2)10-7(8)9-3/h1-2H3,(H,9,10)
3.InChIKey: JMXUWJPKHDKROF-UHFFFAOYAP
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