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| CAS No.: | 108035-47-8 |
|---|---|
| Name: | 3-(1H-IMIDAZOL-1-YL)BENZOIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H8N2O2 |
| Molecular Weight: | 188.18 |
| Synonyms: | 3-(1H-Imidazol-1-yl)benzoic acid;3-Imidazole-1-yl-benzoic acid;3-Imidazolylbenzoic acid;Jsp000701; |
| Density: | 1.28 g/cm3 |
| Melting Point: | 194 °C |
| Boiling Point: | 427.6 °C at 760 mmHg |
| Flash Point: | 212.4 °C |
| Solubility: | 1.759 mg/L in water at 25 ºC |
| Appearance: | white crystal powder |
| Risk Codes: | Harmful:; ">  Harmful:; |
| PSA: | 55.12000 |
| LogP: | 1.57050 |
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Specification
The Benzoic acid,3-(1H-imidazol-1-yl)-, with the CAS registry number 108035-47-8, is also known as 3-Imidazole-1-yl-benzoic acid. It belongs to the product categories of Acids and Derivatives; Heterocycles. This chemical's molecular formula is C10H8N2O2 and molecular weight is 188.18. What's more, its systematic name is 3-(1H-imidazol-1-yl)benzoic acid.
Physical properties of Benzoic acid,3-(1H-imidazol-1-yl)- are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -1.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 2.36; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 44.12 Å2; (11)Index of Refraction: 1.631; (12)Molar Refractivity: 52.24 cm3; (13)Molar Volume: 146.5 cm3; (14)Surface Tension: 53.2 dyne/cm; (15)Density: 1.28 g/cm3; (16)Flash Point: 212.4 °C; (17)Enthalpy of Vaporization: 71.96 kJ/mol; (18)Boiling Point: 427.6 °C at 760 mmHg; (19)Vapour Pressure: 4.5E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cccc(c1)n2ccnc2
(2)InChI: InChI=1S/C10H8N2O2/c13-10(14)8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,(H,13,14)
(3)InChIKey: WXHAKCASYYCJED-UHFFFAOYSA-N