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CAS No.: | 10351-75-4 |
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Name: | Benzimidazole-5,6-dicarboxylic acid |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H6N2O4 |
Molecular Weight: | 206.158 |
Synonyms: | 5,6-Benzimidazoledicarboxylicacid (8CI);1H-Benzimidazole-5,6-dicarboxylicacid; |
EINECS: | -0 |
Density: | 1.716 g/cm3 |
Melting Point: | >310 °C |
Boiling Point: | 660.334 °C at 760 mmHg |
Flash Point: | 353.157 °C |
Solubility: | Insoluble in water. |
Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 103.28000 |
LogP: | 0.95930 |
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The Benzimidazole-5,6-dicarboxylic acid with the CAS number 10351-75-4 is also called 5,6-Benzimidazoledicarboxylicacid (8CI). The systematic name is 1H-benzimidazole-5,6-dicarboxylic acid. Its molecular formula is C9H6N2O4. The product category is Pharmaceutical Intermediates.
The properties of the Benzimidazole-5,6-dicarboxylic acid are: (1)ACD/LogP: -0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.4; (4)ACD/LogD (pH 7.4): -4.07; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.42Å2; (13)Index of Refraction: 1.781; (14)Molar Refractivity: 50.47 cm3; (15)Molar Volume: 120.1 cm3; (16)Polarizability: 20.01×10-24cm3; (17)Surface Tension: 109.9 dyne/cm; (18)Enthalpy of Vaporization: 102.1 kJ/mol; (19)Vapour Pressure: 2.45×10-18 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc2ncnc2cc1C(=O)O
(2)InChI: InChI=1/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
(3)InChIKey: PIPQOFRJDBZPFR-UHFFFAOYAQ