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2-Toluenesulfonyloxytropone

2-Toluenesulfonyloxytropone - CAS 38768-08-0

Catalog:	BB054096
Product Name:	2-Toluenesulfonyloxytropone
CAS:	38768-08-0
Synonyms:	2-Tosyloxytropone; Tropolone Tosylate; 7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzene-1-sulfonate

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
Molecular Weight:	276.31
Molecular Formula:	C14H12O4S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=CC2=O
InChI:	InChI=1S/C14H12O4S/c1-11-7-9-12(10-8-11)19(16,17)18-14-6-4-2-3-5-13(14)15/h2-10H,1H3
InChI Key:	AWUMFQREGHLKJB-UHFFFAOYSA-N
Melting Point:	160°C
Appearance:	White to Light Grey Crystalline

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Related Functional Groups

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Sulfur Compounds

[6633-90-5]
1,4-Butanedithiol diacetate
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[2039-96-5]
3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt
[1778-09-2]
4'-(Methylthio)acetophenone

GHS Hazard Statement:	H314 (97.44%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H317 (97.44%): May cause an allergic skin reaction [Warning Sensitization, Skin]; H334 (97.44%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement:	P260, P261, P264, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P313, P342+P316, P362+P364, P363, P405, and P501
Signal Word:	Danger

Complexity:	526
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	276.04563003
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	276.04563003
Rotatable Bond Count:	3
Topological Polar Surface Area:	68.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3