3-trifluoromethylbenzylsulfonyl chloride - CAS 127162-96-3

Catalog:	BB006734
Product Name:	3-trifluoromethylbenzylsulfonyl chloride
CAS:	127162-96-3
Synonyms:	[3-(trifluoromethyl)phenyl]methanesulfonyl chloride

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	[3-(trifluoromethyl)phenyl]methanesulfonyl chloride
Description:	3-trifluoromethylbenzylsulfonyl chloride (CAS# 127162-96-3) is a useful research chemical.
Molecular Weight:	258.65
Molecular Formula:	C8H6ClF3O2S
Canonical SMILES:	C1=CC(=CC(=C1)C(F)(F)F)CS(=O)(=O)Cl
InChI:	InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
InChI Key:	WIGCBGFBBRJTLS-UHFFFAOYSA-N
Boiling Point:	293.5 °C at 760 mmHg
Melting Point:	173 °C
Purity:	95 %
Density:	1.506 g/cm³
MDL:	MFCD01631926
LogP:	3.85480

Publication Number	Title	Priority Date
WO-2020142612-A1	Pyrido-pyrimidinone and pteridinone compounds as inhibitors of endoribonuclease inositol requiring enzyme i (ire i alpha) for the treatment of cancer diseases.	20190103
AU-2018358346-A1	Modulators of the integrated stress pathway	20171102
TW-201932447-A	Integrating stress pathway regulator	20171102
WO-2019090069-A1	Modulators of the integrated stress pathway	20171102
EP-3704094-A1	Modulators of the integrated stress pathway	20171102

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Sulfur Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[85-47-2]
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GHS Hazard Statement:	H302 (95.12%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	307
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	257.9729128
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	257.9729128
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1