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61494-52-8

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Basic Information
CAS No.: 61494-52-8
Name: 1-PYRENESULFONYL CHLORIDE
Article Data: 15
Molecular Structure:
Molecular Structure of 61494-52-8 (1-PYRENESULFONYL CHLORIDE)
Formula: C16H9ClO2S
Molecular Weight: 300.76
Synonyms: 3-Pyrenesulfonylchloride;
Density: 1.514 g/cm3
Boiling Point: 472 °C at 760 mmHg
Flash Point: 239.3 °C
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
Transport Information: UN 3261
PSA: 42.52000
LogP: 5.59230
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Specification

This chemical is called 1-Pyrenesulfonylchloride, and its systematic name is pyrene-1-sulfonyl chloride. With the molecular formula of C16H9ClO2S, its molecular weight is 300.76. The CAS registry number of this chemical is 61494-52-8. Additionally, it should be stored at 2-8°C.

Other characteristics of the 1-Pyrenesulfonylchloride can be summarised as followings: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.94; (4)ACD/LogD (pH 7.4): 4.94; (5)ACD/BCF (pH 5.5): 3344.46; (6)ACD/BCF (pH 7.4): 3344.46; (7)ACD/KOC (pH 5.5): 11595.96; (8)ACD/KOC (pH 7.4): 11595.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.805; (14)Molar Refractivity: 85.32 cm3; (15)Molar Volume: 198.6 cm3; (16)Polarizability: 33.82×10-24cm3; (17)Surface Tension: 67.1 dyne/cm; (18)Density: 1.514 g/cm3; (19)Flash Point: 239.3 °C; (20)Enthalpy of Vaporization: 70.68 kJ/mol; (21)Boiling Point: 472 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: ClS(=O)(=O)c4ccc2ccc1cccc3c1c2c4cc3
2.InChI: InChI=1/C16H9ClO2S/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
3.InChIKey: YTFLOMYZTLUWHX-UHFFFAOYAH