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Merck
CN

W387304

Methyl phenyl sulfide

≥99%

Synonym(s):

Thioanisole, Methyl phenyl sulfide

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About This Item

Linear Formula:
C6H5SCH3
CAS Number:
100-68-5
Molecular Weight:
124.20
Flavis number:
12.162
PubChem Substance ID:
24901909
UNSPSC Code:
12164502
FEMA Number:
3873
EC Number:
202-878-2
MDL number:
MFCD00008559
Beilstein/REAXYS Number:
1904179
Organoleptic:
sulfurous
Biological source:
synthetic

Key Documents

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InChI key

HNKJADCVZUBCPG-UHFFFAOYSA-N

InChI

1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

SMILES string

CSc1ccccc1

biological source

synthetic

assay

≥99%

refractive index

n20/D 1.587 (lit.)

bp

188 °C (lit.)

mp

−15 °C (lit.)

density

1.057 g/mL at 20 °C (lit.)

application(s)

flavors and fragrances

organoleptic

sulfurous

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pictograms

Exclamation markEnvironment
GHS07,GHS09

signalword

Warning

Hazard Classifications

Aquatic Chronic 2 - Eye Irrit. 2 - Skin Irrit. 2 - Skin Sens. 1B

Storage Class

10 - Combustible liquids

wgk

WGK 3

flash_point_f

163.4 °F - closed cup

flash_point_c

73 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
STBG8934
STBC2311V
STBG5213V
STBB9660V
STBB9279V

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Wen Wang et al.
Journal of the American Chemical Society, 131(36), 12892-12893 (2009-08-26)
Magnetic nanoparticles (MNPs) with a core diameter of 30 nm comprising several iron oxide crystals, a poly(glycidyl methacrylate) (PGMA) shell with a thickness of 30 nm, and a surface coated with chloroperoxidase (CPO) were facilely fabricated as a nanobiocatalyst for
Chun Zhu et al.
Physical chemistry chemical physics : PCCP, 14(37), 12800-12806 (2012-08-10)
The electronic and structural features of (oxo)manganese(V) corroles and their catalyzed oxygen atom transfers to thioanisole in different spin states have been investigated by the B3LYP functional calculations. Calculations show that these corrole-based oxidants and their complexes with thioanisole generally
Rémy Ricoux et al.
Organic & biomolecular chemistry, 7(16), 3208-3211 (2009-07-31)
Two new artificial hemoproteins or "hemozymes", obtained by non covalent insertion of Fe(III)-meso-tetra-p-carboxy- and -p-sulfonato-phenylporphyrin into xylanase A from Streptomyces lividans, were characterized by UV-visible spectroscopy and molecular modeling studies, and were found to catalyze the chemo- and stereoselective oxidation
Jiyun Park et al.
Journal of the American Chemical Society, 133(14), 5236-5239 (2011-03-18)
The mechanism of sulfoxidation of thioaniosoles by a non-heme iron(IV)-oxo complex is switched from direct oxygen transfer to metal ion-coupled electron transfer by the presence of Sc(3+). The switch in the sulfoxidation mechanism is dependent on the one-electron oxidation potentials
Viktor Mojr et al.
Chemical communications (Cambridge, England), 46(40), 7599-7601 (2010-09-14)
β-Cyclodextrin-flavin conjugates are highly efficient catalysts for the sulfoxidation of methyl phenyl sulfides with hydrogen peroxide in neat aqueous media operating at loadings down to 0.2 mol% and allowing for enantioselectivities up to 80% ee.
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