苯硫醚

Description

Thioanisole · CAS 100-68-5 · C7H8S. UNII BB4K737YF4. Boiling Point: 188.00 to 193.00 °C. @ 760.00 mm Hg; Boiling Point: 188-193 °C; Melting Point: -15 °C.

Identification

CAS Registry Number	100-68-5
PubChem CID	7520
Molecular formula	C7H8S
IUPAC name	methylsulfanylbenzene
UNII (FDA)	BB4K737YF4
FEMA number	3873
JECFA number	459

Computed Descriptors

Molecular Weight	124.21
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	124.03467143
Monoisotopic Mass	124.03467143
Topological Polar Surface Area	25.3
Heavy Atom Count	8
Formal Charge	0

Physical & Chemical Properties

Boiling Point	188.00 to 193.00 °C. @ 760.00 mm Hg
Boiling Point	188-193 °C
Melting Point	-15 °C
Solubility	0.506 mg/mL at 25 °C
Density	0.958-0.968
LogP	2.74
LogP	2.6
Refractive Index	1.532-1.551

Physical description & handling notes

• Colorless liquid with a stench; [Alfa Aesar MSDS]
• Liquid
• colourless or slightly yellow liquid with unpleasant odour
• insoluble in water; soluble in alcohol and oil
• (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H302 (98.8%), H315 (89.5%), H317 (66.1%), H319 (89.5%), H335 (22.8%), H411 (66.1%), H226

Documented Uses

• Used as flavoring agent or adjuvant; [FDA]
• Flavoring Agents -> JECFA Flavorings Index
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Synonyms

Thioanisole; 100-68-5; Methyl phenyl sulfide; Thioanisol; (Methylthio)benzene; Benzene, (methylthio)-; (Methylsulfanyl)benzene; METHYLPHENYLSULFIDE; Phenylthiomethane; Phenyl methyl sulfide; (1-Thiaethyl)benzene; Methyl phenyl sulphide; Methylthiobenzene; Methyl phenylsulfide; BB4K737YF4; Sulfide, methyl phenyl (6CI,8CI)

Frequently Asked Questions

What are the CAS number and molecular formula of Thioanisole?

CAS 100-68-5; molecular formula C7H8S; molecular weight — g/mol.

What other names is Thioanisole known by?

Thioanisole, 100-68-5, Methyl phenyl sulfide, Thioanisol, (Methylthio)benzene, Benzene, (methylthio)-.

What is the regulatory status of Thioanisole?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Thioanisole classified as hazardous?

Hazard statements reported: H302, H315, H317, H319, H335.

What are the key physical properties of Thioanisole?

Boiling Point: 188.00 to 193.00 °C. @ 760.00 mm Hg; Boiling Point: 188-193 °C; Melting Point: -15 °C; Solubility: 0.506 mg/mL at 25 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.