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Sigma-Aldrich

3,5-Dichlorothioanisole

97%

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About This Item

Linear Formula:
Cl2C6H3SCH3
CAS Number:
68121-46-0
Molecular Weight:
193.09
MDL number:
MFCD00870149
UNSPSC Code:
12352100
PubChem Substance ID:
24874677

assay

97%

refractive index

n20/D 1.613 (lit.)

bp

262-263 °C (lit.)

density

1.349 g/mL at 25 °C (lit.)

SMILES string

CSc1cc(Cl)cc(Cl)c1

InChI

1S/C7H6Cl2S/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3

InChI key

PSSCMQMQOXVMFG-UHFFFAOYSA-N

General description

3,5-Dichlorothioanisole is a meta-disubstituted thioanisole derivative. Its conformation has been studied based on the long-range spin-spin coupling constant and proximate proton-proton coupling constant, obtained from its NMR data.[1][2][3]

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
06108AO

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Mechanisms of long-range 13C, 13c spin-spin coupling in thioanisole and its derivatives. Conformational applications.
Schaefer T and Penner GH.
Canadian Journal of Chemistry, 66(5), 1229-1238 (1988)
R Kimura et al.
Toxicology and applied pharmacology, 78(2), 300-309 (1985-04-01)
The increases in the hepatic microsomal aminopyrine N-demethylase activity and in the content of cytochrome P-450 produced by m-dichlorobenzene (m-DCB) occurred after increases in the hepatic concentration of 3,5-dichlorophenyl methyl sulfone, a minor metabolite. The extent of increases in aminopyrine
Motion about the Csp 2-S bond in thioanisole and some derivatives by the J method.
Schaefer T and Baleja JD.
Canadian Journal of Chemistry, 64(7), 1326-1331 (1986)
The proximate coupling constant, 5 J (H, CH3), and the torsional mobility of the thiomethyl group in some thioanisole derivatives.
Schaefer T, et al.
Canadian Journal of Chemistry, 69(4), 620-624 (1991)

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