Benzene, 1-methyl-3-(methylthio)-

HCID 21005

Notes Reactions

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Basic information

CAS: 4886-77-5
Standard SMILES: CSc1cccc(C)c1
InChIKey: HCQVSQDSAZSABA-UHFFFAOYSA-N
Molecular formula: C8H10S
Average molar mass: 138.23 g/mol
Monoisotopic mass: 138.05032132

Names & identifiers

Preferred name: Benzene, 1-methyl-3-(methylthio)-
IUPAC: 1-methyl-3-methylsulfanylbenzene
English name: 3-Methylthioanisole
Molecular formula: C8H10S
Molecular weight: 138.23

Names & synonyms

4886-77-5Methyl m-tolyl sulfidem-Methylthioanisole1-Methyl-3-(methylthio)benzene3-MethylthiotolueneSULFIDE, METHYL m-TOLYL3-Methyl methylthiophenolBenzene, 1-methyl-3-(methylthio)-BRN 2040355DTXSID70197618RefChem:562520DTXCID30120109

Show more names

Methyl 3-methylphenyl sulfide1-(Methylthio)-3-methylbenzene

Benzene, 1-methyl-3-(methylthio)-(9CI)3-Methylthioanisole1-methyl-3-methylsulfanylbenzeneBenzene,1-methyl-3-(methylthio)-1-Methyl-3-(methylsulfanyl)benzeneMFCD01683019methyl(m-tolyl)sulfanemethyl-m-tolyl sulfide

Database identifiers

CAS: 4886-77-5
PubChem CID: 21005
DTXSID: DTXSID70197618
EC Number: 673-597-4
Nikkaji: J101.265G

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: 80.6

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 84 °C · 84 °C
Boiling point: 203.67 °C · 203.67°C (estimate)
Density: 1.026 · 1.0260
refractive index: 1.5731 · 1.5731
Flash point: 71 ° · 71°
NIST Chemistry Reference: 1 · Benzene, 1-methyl-3-(methylthio)-(4886-77-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H312-H335-H332-H319
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H312-H335-H332-H319
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Suppliers27 total

陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

南京代盟化工有限公司02566880956 · [email protected]

无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]

Related reactions

7 records

New reaction record

HRID 423696As reactantuspto-grants-2012_01

HRID 732773As productuspto-grants-2009_09

HRID 732774As reactantuspto-grants-2009_09

HRID 748909As reactantuspto-grants-2008_07

HRID 1491146As reactantBorylation dataset from Roche

HRID 1491147As reactantBorylation dataset from Roche

HRID 1543868As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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