Hazard Codes | Xi |
Hazard Note | Irritant |
The 3-(2-Chloro-phenyl)-1h-pyrazole with CAS registry number of 59843-55-9 is also known as 3-(2-Chlorophenyl)pyrazole. Its systematic name is 5-(2-Chlorophenyl)-1H-pyrazole. Besides, the formula is C9H7ClN2 and the molecular weight is 178.62.
Physical properties about 3-(2-Chloro-phenyl)-1h-pyrazole are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.3; (6)ACD/BCF (pH 7.4): 51.31; (7)ACD/KOC (pH 5.5): 583.06; (8)ACD/KOC (pH 7.4): 583.12; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 48.26 cm3; (15)Molar Volume: 138.2 cm3; (16)Polarizability: 19.13×10-24cm3; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.292 g/cm3; (19)Flash Point: 193.8 °C; (20)Enthalpy of Vaporization: 56.68 kJ/mol; (21)Boiling Point: 346 °C at 760 mmHg; (22)Vapour Pressure: 0.000119 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1. SMILES: Clc1ccccc1c2ccnn2
2. InChI: InChI=1/C9H7ClN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)
3. InChIKey: DWBQZNMWKPXWEK-UHFFFAOYAL
4. Std. InChI: InChI=1S/C9H7ClN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)
5. Std. InChIKey: DWBQZNMWKPXWEK-UHFFFAOYSA-N
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