2-Phenylethanesulfonyl Chloride - CAS 4025-71-2

Catalog:	BB024400
Product Name:	2-Phenylethanesulfonyl Chloride
CAS:	4025-71-2
Synonyms:	2-phenylethanesulfonyl chloride; 2-phenylethanesulfonyl chloride

Technical Data

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Computed Properties

IUPAC Name:	2-phenylethanesulfonyl chloride
Description:	2-Phenylethanesulfonyl Chloride (CAS# 4025-71-2) is a useful research chemical.
Molecular Weight:	204.67
Molecular Formula:	C8H9ClO2S
Canonical SMILES:	C1=CC=C(C=C1)CCS(=O)(=O)Cl
InChI:	InChI=1S/C8H9ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChI Key:	LKFNLHZZPHHFEC-UHFFFAOYSA-N
Boiling Point:	295.8 °C at 760 mmHg
Density:	1.323 g/cm³
Appearance:	White low melting solid
MDL:	MFCD04117454
LogP:	2.87850

Publication Number	Title	Priority Date
CN-113480455-A	Preparation method of mirabegron related substance and intermediate thereof	20210719
CN-110627775-A	Small molecule compound	20191024
WO-2021078023-A1	Small molecule compound	20191024
CN-110452146-A	Trifluoromethyl seleno-amino acids derivative and preparation method thereof	20190829
JP-2020193153-A	N, N'-diarylurea derivative and heat-sensitive recording material using it	20190524

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GHS Hazard Statement:	H302+H332 (25%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.0011784
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	204.0011784
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3