2-(Methylthio)-1-phenylethanone - CAS 5398-93-6

Catalog:	BB028442
Product Name:	2-(Methylthio)-1-phenylethanone
CAS:	5398-93-6
Synonyms:	2-(methylthio)-1-phenylethanone; 2-methylsulfanyl-1-phenylethanone

Technical Data

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Computed Properties

IUPAC Name:	2-methylsulfanyl-1-phenylethanone
Description:	2-(Methylthio)-1-phenylethanone (CAS# 5398-93-6) is a useful research chemical.
Molecular Weight:	166.24
Molecular Formula:	C9H10OS
Canonical SMILES:	CSCC(=O)C1=CC=CC=C1
InChI:	InChI=1S/C9H10OS/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI Key:	JFYSSGJLQCEDFN-UHFFFAOYSA-N
Boiling Point:	268.1 °C at 760 mmHg
Density:	1.097 g/cm³
LogP:	2.23230

Publication Number	Title	Priority Date
WO-2021141120-A1	Method for producing fluorine-containing organic compound	20200108
WO-2020004408-A1	Composition, cured product, pattern-forming method, compound, polymer, and method for producing compound	20180626
WO-2019142897-A1	Compound, resin, composition, and pattern forming method	20180122
EP-3744710-A1	Compound, resin, composition, and pattern forming method	20180122
US-2021047457-A1	Compound, resin, composition and pattern formation method	20180122

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.04523611
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	166.04523611
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3