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52998-13-7

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Basic Information
CAS No.: 52998-13-7
Name: 4-PYRIDYL THIOACETYL CHLORIDE
Molecular Structure:
Molecular Structure of 52998-13-7 (4-PYRIDYL THIOACETYL CHLORIDE)
Formula: C7H6ClNOS
Molecular Weight: 171.6466
Synonyms: (4-Pyridylthio)acetyl chloride;(Pyridin-4-ylsulfanyl)acetyl chloride;
EINECS: 258-287-5
Density: 1.35g/cm3
Boiling Point: 279.5 °C at 760 mmHg
Flash Point: 122.8 °C
PSA: 44.98000
LogP: 2.19030
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Specification

The Acetyl chloride,2-(4-pyridinylthio)-, with the CAS registry number 52998-13-7, is also known as (4-Pyridylthio)acetyl chloride and (Pyridin-4-ylsulfanyl)acetyl chloride. This chemical's molecular formula is C7H6ClNOS and molecular weight is 187.6466. What's more, its IUPAC name is called 2-Pyridin-4-ylsulfanylacetyl chloride.

Physical properties about Acetyl chloride,2-(4-pyridinylthio)- are: (1)ACD/LogP: 1.15; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 4.13; (6)ACD/BCF (pH 7.4): 4.42; (7)ACD/KOC (pH 5.5): 94.25; (8)ACD/KOC (pH 7.4): 100.83; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.26 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 46.77 cm3; (15)Molar Volume: 138.5 cm3; (16)Surface Tension: 54 dyne/cm; (17)Density: 1.35 g/cm3; (18)Flash Point: 122.8 °C; (19)Enthalpy of Vaporization: 51.82 kJ/mol; (20)Boiling Point: 279.5 °C at 760 mmHg; (21)Vapour Pressure: 0.004 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClC(=O)CSc1ccncc1
(2) InChI: InChI=1/C7H6ClNOS/c8-7(10)5-11-6-1-3-9-4-2-6/h1-4H,5H2
(3) InChIKey: IVRIXACFKSSWNB-UHFFFAOYAR