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3,3,3-Trifluoropropane-1-sulfonyl chloride

3,3,3-Trifluoropropane-1-sulfonyl chloride - CAS 845866-80-0

Catalog:	BB037249
Product Name:	3,3,3-Trifluoropropane-1-sulfonyl chloride
CAS:	845866-80-0
Synonyms:	3,3,3-trifluoropropane-1-sulfonyl chloride

Technical Data

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Computed Properties

IUPAC Name:	3,3,3-trifluoropropane-1-sulfonyl chloride
Description:	3,3,3-Trifluoropropane-1-sulfonyl chloride (CAS# 845866-80-0) is a useful research chemical.
Molecular Weight:	196.58
Molecular Formula:	C3H4ClF3O2S
Canonical SMILES:	C(CS(=O)(=O)Cl)C(F)(F)F
InChI:	InChI=1S/C3H4ClF3O2S/c4-10(8,9)2-1-3(5,6)7/h1-2H2
InChI Key:	OXKHPRFGCFJUSK-UHFFFAOYSA-N
Boiling Point:	77-78 °C / 16 mmHg
Purity:	95 %
Density:	1.557 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD06248898
LogP:	2.58820

Publication Number	Title	Priority Date
CN-112552213-A	Preparation method of high-purity alkylsulfonylfluoroaniline salt	20201224
WO-2021158516-A1	IRE1Î± MODULATORS AND USES THEREOF	20200203
WO-2021127499-A1	Protein tyrosine phosphatase inhibitors and methods of use thereof	20191218
CN-110627775-A	Small molecule compound	20191024
WO-2021078023-A1	Small molecule compound	20191024

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	189
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.9572627
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.9572627
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9