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| CAS No.: | 15965-31-8 |
|---|---|
| Name: | 4-Chloroimidazole |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C3H3ClN2 |
| Molecular Weight: | 102.523 |
| Synonyms: | 1H-Imidazole,4-chloro- (9CI);Imidazole, 4-chloro- (8CI);4-Chloroimidazole;5-Chloroimidazole;NSC 222413; |
| Density: | 1.406 g/cm3 |
| Melting Point: | 118-120 °C |
| Boiling Point: | 295.92 °C at 760 mmHg |
| Flash Point: | 160.796 °C |
| Appearance: | Off-white to pale yellow solid |
| PSA: | 28.68000 |
| LogP: | 1.06310 |
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Specification
The 4-Chloroimidazole with the CAS number 15965-31-8 is also called 1H-Imidazole, 5-chloro-. Both the systematic name and IUPAC name are 5-chloro-1H-imidazole. Its molecular formula is C3H3ClN2. This chemical belongs to the following product categories: (1)Heterocyclic Compounds; (2)Heterocycles. It is off-White to pale yellow solid.
The properties of the 4-Chloroimidazole are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.91; (5)ACD/BCF (pH 5.5): 2.4; (6)ACD/BCF (pH 7.4): 2.88; (7)ACD/KOC (pH 5.5): 61.84; (8)ACD/KOC (pH 7.4): 74.1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 23.67 cm3; (15)Molar Volume: 72.9 cm3; (16)Polarizability: 9.38×10-24cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Enthalpy of Vaporization: 51.42 kJ/mol; (19)Vapour Pressure: 0.00261 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cncn1
(2)InChI: InChI=1/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
(3)InChIKey: BQRBAXFOPZRMCU-UHFFFAOYAX