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| CAS No.: | 3251-69-2 |
|---|---|
| Name: | 4-Imidazoleacetic acid hydrochloride |
| Article Data: | 1 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H7ClN2O2 |
| Molecular Weight: | 162.576 |
| Synonyms: | 1H-Imidazole-4-aceticacid, monohydrochloride (9CI);Imidazole-4-acetic acid, monohydrochloride(8CI);Imidazoleacetic acid hydrochloride (6CI);(1H-Imidazol-4-yl)acetic acidhydrochloride;(1H-Imidazol-5-yl)acetic acid hydrochloride;1H-Imidazole-4-acetic acid, hydrochloride;1H-Imidazole-5-acetic acidhydrochloride;Imidazol-4-acetic acid hydrochloride;Imidazole-4-acetic acidhydrochloride;4-Imidazoleacetic acid hydrochloride; |
| EINECS: | 221-840-6 |
| Density: | 1.426g/cm3 |
| Melting Point: | 218-222 °C(lit.) |
| Boiling Point: | 447.3 °C at 760 mmHg |
| Flash Point: | 224.3 °C |
| Solubility: | Soluble in water. |
| Appearance: | white to light yellow crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 22-24/25-36/37/39-27-26 |
| PSA: | 65.98000 |
| LogP: | 0.83880 |
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Specification
The CAS register number of 1H-Imidazole-5-aceticacid, hydrochloride (1:1) is 3251-69-2. It also can be called as 4-Imidazoleacetic acid hydrochloride and the IUPAC name about this chemical is 2-(1H-imidazol-5-yl)acetic acid hydrochloride. The molecular formula about this chemical is C5H7ClN2O2 and the molecular weight is 162.57. It belongs to the following product categories which include Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Heterocyclic Compounds and so on.
Physical properties about 1H-Imidazole-5-aceticacid, hydrochloride (1:1) are: (1)ACD/LogP: -0.87; (2)ACD/LogD (pH 5.5): -3.3; (3)ACD/LogD (pH 7.4): -3.48; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.12Å2; (12)Flash Point: 224.3 °C; (13)Enthalpy of Vaporization: 74.37 kJ/mol; (14)Boiling Point: 447.3 °C at 760 mmHg; (15)Vapour Pressure: 8.71E-09 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. If you want to use this chemical, please take off immediately all contaminated clothing and avoid contact with skin and eyes. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In the using process, please do not breathe dust. In case of contact with eyes, 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)Cc1cncn1.Cl
(2)InChI: InChI=1/C5H6N2O2.ClH/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);1H
(3)InChIKey: MWHLCFYPFGFBQO-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C5H6N2O2.ClH/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);1H
(5)Std. InChIKey: MWHLCFYPFGFBQO-UHFFFAOYSA-N