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849776-47-2

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Basic Information
CAS No.: 849776-47-2
Name: 1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID HYDRATE
Molecular Structure:
Molecular Structure of 849776-47-2 (1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID HYDRATE)
Formula: C8H8N2O3
Molecular Weight: 180.16
Synonyms: 1H-Benzimidazole-2-carboxylicacid, monohydrate (9CI);2-Carboxy-1H-benzimidazole hydrate;1H-Benzimidazole-2-carboxylic acid hydrate;
Melting Point: 169-171 °C
Boiling Point: 539.3 °C at 760 mmHg
Flash Point: 280 °C
Hazard Symbols: IrritantXi
Risk Codes: 41
Safety: 26-39
PSA: 75.21000
LogP: 1.19680
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Specification

The 1H-Benzimidazole-2-carboxylicacid, hydrate (1:1), with the CAS registry number 849776-47-2, is also known as 2-Carboxy-1H-benzimidazole hydrate. This chemical's molecular formula is C8H8N2O3 and molecular weight is 180.16. What's more, its systematic name is 1H-benzimidazole-2-carboxylic acid hydrate.

Physical properties of 1H-Benzimidazole-2-carboxylicacid, hydrate (1:1) are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 5; (3)#H bond donors: 4; (4)#Freely Rotating Bonds: 1; (5)Polar Surface Area: 65.98 Å2; (6)Flash Point: 280 °C; (7)Enthalpy of Vaporization: 85.95 kJ/mol; (8)Boiling Point: 539.3 °C at 760 mmHg; (9)Vapour Pressure: 1.84E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O.OC(=O)c1nc2ccccc2n1
(2)InChI: InChI=1S/C8H6N2O2.H2O/c11-8(12)7-9-5-3-1-2-4-6(5)10-7;/h1-4H,(H,9,10)(H,11,12);1H2
(3)InChIKey:YQHUUYLPOCNBKD-UHFFFAOYSA-N