4-Isopropylbenzenesulfonyl chloride - CAS 54997-90-9

Catalog:	BB028879
Product Name:	4-Isopropylbenzenesulfonyl chloride
CAS:	54997-90-9
Synonyms:	4-propan-2-ylbenzenesulfonyl chloride

Technical Data

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Computed Properties

IUPAC Name:	4-propan-2-ylbenzenesulfonyl chloride
Description:	4-Isopropylbenzenesulfonyl chloride (CAS# 54997-90-9) is a useful research chemical.
Molecular Weight:	218.70
Molecular Formula:	C9H11ClO2S
Canonical SMILES:	CC(C)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI:	InChI=1S/C9H11ClO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3
InChI Key:	CETRNHJIXGITKR-UHFFFAOYSA-N
Boiling Point:	142-143 °C (12 mmHg)
Density:	1.225 g/cm³
MDL:	MFCD00041510
LogP:	3.81830

Publication Number	Title	Priority Date
CN-112724052-B	GPR101 protein receptor inhibitor and preparation and application thereof	20210121
CN-112552309-A	Psoralen benzene sulfonate derivative and application thereof	20201217
WO-2021118826-A1	Deuterium-enriched substituted phenoxyphenyl acetic acids and acylsulfonamides	20191212
WO-2021061823-A1	Chemical compounds	20190923
CN-110256305-B	Naphthalene sulfonamide compound, preparation method and application	20190724

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[60-23-1]
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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:	245
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.0168285
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	218.0168285
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2