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| CAS No.: | 149739-65-1 |
|---|---|
| Name: | 5-(3-BROMO-PHENYL)-1H-PYRAZOLE |
| Article Data: | 3 |
| Molecular Structure: | |
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|
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| Formula: | C9H7BrN2 |
| Molecular Weight: | 223.072 |
| Synonyms: | 3-(3-Bromophenyl)-1H-pyrazole;3-(3-Bromophenyl)pyrazole;5-(3-Bromophenyl)-1H-pyrazole; |
| Density: | 1.565g/cm3 |
| Melting Point: | 71-75℃ |
| Boiling Point: | 375.6 °C at 760 mmHg |
| Flash Point: | 181 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Transport Information: | UN 2811 |
| PSA: | 28.68000 |
| LogP: | 2.83920 |
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- Total:33 Page 1 of 1 1
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Specification
The 3-(3-Bromophenyl)-1H-pyrazole, with CAS registry number 149739-65-1, belongs to the following product categories: (1)Phenyls & Phenyl-Het; (2)Halides. Its systematic name and its IUPAC name are the same, which is 5-(3-bromophenyl)-1H-pyrazole. When use this chemical, please do not breathe dust.
Physical properties of 3-(3-Bromophenyl)-1H-pyrazole: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 72.76; (6)ACD/BCF (pH 7.4): 72.79; (7)ACD/KOC (pH 5.5): 748.72; (8)ACD/KOC (pH 7.4): 748.97; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 51.05 cm3; (15)Molar Volume: 142.4 cm3; (16)Polarizability: 20.24×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Enthalpy of Vaporization: 59.87 kJ/mol; (19)Vapour Pressure: 1.66E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cccc(c1)c2ccnn2
(2)InChI: InChI=1/C9H7BrN2/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)
(3)InChIKey: NVRXIZHZQPRBKL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H7BrN2/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,(H,11,12)
(5)Std. InChIKey: NVRXIZHZQPRBKL-UHFFFAOYSA-N