Benzene, 1-methyl-4-(methylthio)- (HCID 69334)

Overview

Methyl p-tolyl sulfide is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is a member of toluenes and an aryl sulfide.

Names & identifiers

Preferred name: Benzene, 1-methyl-4-(methylthio)-
IUPAC: 1-methyl-4-methylsulfanylbenzene
English name: (4-Methylthio)toluene
Molecular formula: C8H10S
Molecular weight: 138.23

Names & synonyms

Methyl p-tolyl sulfide623-13-24-Methylthioanisole4-(Methylthio)toluenep-(Methylthio)tolueneBenzene, 1-methyl-4-(methylthio)-methyl(p-tolyl)sulfanep-Tolyl methyl sulfide1-Methyl-4-(methylsulfanyl)benzenep-Cresyl methyl sulfideSulfide, methyl p-tolylMethyl p-cresyl sulfide

Show more names

(4-Methylthio)toluen

p-Methylphenyl methyl sulfide4-Methyl-(1-thiaethyl)benzeneMethyl p-tolyl sulphideNSC 62564-methylphenyl methylsulfidemethyl 4-methylphenyl sulfideAI3-18866EINECS 210-773-8

Database identifiers

CAS: 623-13-2
PubChem CID: 69334
DTXSID: DTXSID6060765
ChEBI: CHEBI:134483
EC Number: 210-773-8
Nikkaji: J94.921C

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 72.6

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP3.01

Physicochemical properties

Boiling point: 52 · 52-54 °C1 mm Hg(lit.)
Density: 1.027 g/mL · 1.027 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.573(lit.)
Flash point: 185 °F · 185 °F
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.027 · 1.027
BRN: 1905733 · 1905733
InChI: 1S/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChIKey: VHILIAIEEYLJNA-UHFFFAOYSA-N
SMILES: CSc1ccc(C)cc1
LogP: 3.13 · 3.130
CAS DataBase Reference: 623 · 623-13-2(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Benzene, 1-methyl-4-(methylthio)-(623-13-2)
EPA Substance Registry System: 1 · Benzene, 1-methyl-4-(methylthio)- (623-13-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H302
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P261
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 24 · 24/25
RIDADR: 3334 · 3334
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 9 · 9
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
tsca: TSCA listed
ridadr: 3334
hs_code: 29309090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 24/25
hazard_class: 9
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P261

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-methyl-4-(methylthio)-: ACTIVE

Applications · 2 items

UsesMethyl p-Tolyl Sulfide (CAS# 623-13-2) can be used as a potential for drug interaction mediation by polymorphic flavin-containing monooxygenase 3 in human livers. It can also be used to analyze peroxide in laundry detergents using liquid chromatography.

General DescriptionAerobic oxidation of methyl p-tolyl sulfide catalyzed by a heteroscorpionate Ru(II)-aqua complex has been reported. Chloroperoxidase catalyzed oxidation of methyl p-tolyl sulfide has been reported.

Upstream & downstream products

Downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海摩睿化学科技有限公司13382110328 15255501563 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

Additional notes

DefinitionChEBI: Methyl p-tolyl sulfide is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is an aryl sulfide and a member of toluenes.