Basic information
- Standard SMILES
Cc1ccc(S(C)(=O)=O)cc1- InChIKey
YYDNBUBMBZRNQQ-UHFFFAOYSA-N- Molecular formula
- C8H10O2S
- Average molar mass
- 170.23 g/mol
- Monoisotopic mass
- 170.04015056
Overview
Methyl p-tolyl sulfone is an organosulfur compound.
Names & identifiers
- Preferred name
- p-Tolyl methyl sulfone
- IUPAC
- 1-methyl-4-methylsulfonylbenzene
- English name
- 1-Methyl-4-(methylsulfonyl)-benzene
- Molecular formula
- C8H10O2S
- Molecular weight
- 170.23
Names & synonyms
3185-99-7Methyl p-tolyl sulfone1-Methyl-4-(methylsulfonyl)benzenep-Tolyl methyl sulfoneBenzene, 1-methyl-4-(methylsulfonyl)-Sulfone, methyl p-tolylp-(Methylsulphonyl)toluenep-(methylsulfonyl)tolueneNSC 2722NSC 29038TG77SM513ANSC-2722
Show more names
1-METHANESULFONYL-4-METHYL-BENZENE4-misyl toluene4-Tolylmethylsulfone1-Methyl-4-(methylsuMethyl 4-tolyl sulfoneMethyl P-Tosyl SulfoneMETHYL P-TOLYL SULPHONE
EINECS 221-682-8NSC-29038DTXSID60752294-METHYLPHENYL METHYL SULFONEpTolyl methyl sulfoneSulfone, methyl ptolyl4(Methylsulfonyl)toluenep(Methylsulphonyl)toluene
Database identifiers
- CAS
3185-99-7- PubChem CID
- 18521
- DTXSID
DTXSID6075229- ChEMBL
CHEMBL1088935- ChEBI
CHEBI:234046- UNII
- TG77SM513A
- EC Number
- 221-682-8
- Nikkaji
- J76.383G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesDiamagnetic susceptibility
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 85 · 85-89 °C(lit.)
- Boiling point
- 140 °C · 140 °C / 3mmHg
- Density
- 1.2238 · 1.2238 (rough estimate)
- refractive index
- 1.532 · 1.5320 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 607296 · 607296
- InChI
- InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
- InChIKey
- YYDNBUBMBZRNQQ-UHFFFAOYSA-N
- SMILES
- C1(C)=CC=C(S(C)(=O)=O)C=C1
- CAS DataBase Reference
- 3185 · 3185-99-7(CAS DataBase Reference)
- FDA UNII
- 77 SM513A · TG77SM513A
- NIST Chemistry Reference
- 1 · Benzene, 1-methyl-4-(methylsulfonyl)-(3185-99-7)
- EPA Substance Registry System
- 1 · Benzene, 1-methyl-4-(methylsulfonyl)- (3185-99-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,F
- Risk Statements
- 22 · 22-37/38-41
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 1 · 1
- HazardClass
- IRRITANT
- HS Code
- 29309090 · 29309090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 11.4% (5 of 44) of reports.
Danger
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion; [Sigma-Aldrich MSDS] See Diphenyl sulfone. See Dipropyl sulfone.
Hazard Classes and CategoriesAcute Tox. 4 (88.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- hs_code
- 29309090
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,F
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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