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18336-39-5

Basic Information
CAS No.: 18336-39-5
Name: 4-(1H-PYRAZOL-1-YL)BENZENESULFONYL CHLORIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 18336-39-5 (4-(1H-PYRAZOL-1-YL)BENZENESULFONYL CHLORIDE)
Formula: C9H7ClN2O2S
Molecular Weight: 242.686
Synonyms: Benzenesulfonylchloride, p-pyrazol-1-yl- (8CI);4-(1H-Pyrazol-1-yl)benzene-1-sulfonylchloride;4-(1H-Pyrazol-1-yl)benzenesulfonyl chloride;4-(Pyrazol-1-yl)benzenesulfonyl chloride;
Density: 1.46 g/cm3
Melting Point: 109℃
Boiling Point: 360.2 °C at 760 mmHg
Flash Point: 171.7 °C
Hazard Symbols: CorrosiveC
Risk Codes:  C:Corrosive;
">  C:Corrosive;
PSA: 60.34000
LogP: 2.88060
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Specification

This chemical is called Benzenesulfonyl chloride, 4-(1H-pyrazol-1-yl)-, and its CAS registry number is 18336-39-5. With the molecular formula of C9H7ClN2O2S, its molecular weight is 242.68.

Other characteristics of the Benzenesulfonyl chloride, 4-(1H-pyrazol-1-yl)- can be summarised as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.93; (6)ACD/BCF (pH 7.4): 15.93; (7)ACD/KOC (pH 5.5): 252.45; (8)ACD/KOC (pH 7.4): 252.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 60.34 Å2; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 60.28 cm3; (15)Molar Volume: 165.5 cm3; (16)Polarizability: 23.89×10-24cm3; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 171.7 °C; (20)Enthalpy of Vaporization: 58.2 kJ/mol; (21)Boiling Point: 360.2 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: ClS(=O)(=O)c1ccc(cc1)n2nccc2
2.InChI: InChI=1/C9H7ClN2O2S/c10-15(13,14)9-4-2-8(3-5-9)12-7-1-6-11-12/h1-7H
3.InChIKey: AHXRGFFTKHQGOE-UHFFFAOYAU