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| CAS No.: | 13570-08-6 |
|---|---|
| Name: | (1H-BENZOIMIDAZOL-2-YL)-ACETIC ACID |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C9H8N2O2 |
| Molecular Weight: | 176.175 |
| Synonyms: | 2-Benzimidazoleaceticacid (6CI,7CI,8CI);(1H-Benzimidazol-2-yl)acetic acid;2-(1H-Benzimidazol-2-yl)acetic acid;2-(Carboxymethyl)benzimidazole;2-Benzimidazolylacetic acid;NSC 525202; |
| Density: | 1.437g/cm3 |
| Melting Point: | 116 °C |
| Boiling Point: | 498.3 °C at 760 mmHg |
| Flash Point: | 255.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 65.98000 |
| LogP: | 1.19000 |
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- Total:38 Page 1 of 1 1
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Specification
The 1H-Benzimidazole-2-aceticacid, with CAS registry number 13570-08-6, belongs to the following product categories: (1)Benzimidazole; (2)Carboxylic Acids; (3)Imidazoles & Benzimidazoles. It has the systematic name of 1H-benzimidazol-2-ylacetic acid. And the chemical formula of this chemical is C9H8N2O2.
Physical properties of 1H-Benzimidazole-2-aceticacid: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.37; (4)ACD/LogD (pH 7.4): -1.9; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 47.73 cm3; (15)Molar Volume: 122.5 cm3; (16)Polarizability: 18.92×10-24cm3; (17)Surface Tension: 77.2 dyne/cm; (18)Density: 1.437 g/cm3; (19)Flash Point: 255.2 °C; (20)Enthalpy of Vaporization: 80.72 kJ/mol; (21)Boiling Point: 498.3 °C at 760 mmHg; (22)Vapour Pressure: 9.5E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc2nc1ccccc1n2
(2)InChI: InChI=1/C9H8N2O2/c12-9(13)5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)(H,12,13)
(3)InChIKey: GFTPLFVZKMIYAP-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H8N2O2/c12-9(13)5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)(H,12,13)
(5)Std. InChIKey: GFTPLFVZKMIYAP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04146, |