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61226-20-8

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Basic Information
CAS No.: 61226-20-8
Name: 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBONYL CHLORIDE
Article Data: 3
Molecular Structure:
Molecular Structure of 61226-20-8 (3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBONYL CHLORIDE)
Formula: C12H11ClN2O
Molecular Weight: 234.68
Synonyms: 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBONYL CHLORIDE;3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbonyl chloride 97%
Density: 1.24 g/cm3
Melting Point: 58 °C
Boiling Point: 346.2 °C at 760 mmHg
Flash Point: 163.2 °C
PSA: 34.89000
LogP: 2.86810
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Specification

This chemical is called 1H-Pyrazole-4-carbonylchloride, 3,5-dimethyl-1-phenyl-, and its CAS registry number is 61226-20-8. With the molecular formula of C12H11ClN2O, its molecular weight is 234.68.

Other characteristics of the 1H-Pyrazole-4-carbonylchloride, 3,5-dimethyl-1-phenyl- can be summarised as followings: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 117.61; (6)ACD/BCF (pH 7.4): 117.61; (7)ACD/KOC (pH 5.5): 1055.93; (8)ACD/KOC (pH 7.4): 1055.93; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 64.84 cm3; (15)Molar Volume: 189.1 cm3; (16)Polarizability: 25.7×10-24cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 163.2 °C; (20)Enthalpy of Vaporization: 59.03 kJ/mol; (21)Boiling Point: 346.2 °C at 760 mmHg; (22)Vapour Pressure: 5.87E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: ClC(=O)c2c(nn(c1ccccc1)c2C)C
2.InChI: InChI=1/C12H11ClN2O/c1-8-11(12(13)16)9(2)15(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3
3.InChIKey: ZXGKKAOCGAUUPH-UHFFFAOYAP