Benzene, 1-methyl-4-(phenylsulfonyl)-
Basic information
- CAS
640-57-3- Standard SMILES
Cc1ccc(S(=O)(=O)c2ccccc2)cc1- InChIKey
YBRXHRWLEFCFEG-UHFFFAOYSA-N- Molecular formula
- C13H12O2S
- Average molar mass
- 232.3 g/mol
- Monoisotopic mass
- 232.05580062
Names & identifiers
- Preferred name
- Benzene, 1-methyl-4-(phenylsulfonyl)-
- IUPAC
- 1-(benzenesulfonyl)-4-methylbenzene
- English name
- Phenyl p-tolyl sulfone
- Molecular formula
- C13H12O2S
- Molecular weight
- 232.3
Names & synonyms
Phenyl p-tolyl sulfone640-57-31-Methyl-4-(phenylsulfonyl)benzene4-Methylphenyl phenyl sulfoneBenzene, 1-methyl-4-(phenylsulfonyl)-p-Tolyl phenyl sulfone4-MethyldiphenylsulfoneNSC 2724EINECS 211-364-7NSC 91059NSC 633012BRN 1872872
Show more names
p-tolylphenylsulfonesulfone,phenylp-tolylPHENYL 4-TOLYL SULFONEAtracurium Impurity 92PHENYL P-TOLYL SULPHONESulfone, phenyl p-tolylp-Methyldiphenyl Sulfone
AI3-089454-Methyldiphenyl sulfoneDTXSID00609374-06-00-02171 (Beilstein Handbook Reference)RefChem:117325DTXCID8044173YBRXHRWLEFCFEG-UHFFFAOYSA-N1-(benzenesulfonyl)-4-methylbenzene
Database identifiers
- CAS
640-57-3- PubChem CID
- 69497
- DTXSID
DTXSID0060937- ChEMBL
CHEMBL453261- EC Number
- 211-364-7
- Nikkaji
- J124.126E
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.74
Physicochemical properties
- Melting point
- 127 · 127-129°C
- Boiling point
- 387.9 · 387.9±21.0 °C(Predicted)
- Density
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- White to off-white Solid
- BRN
- 1872872 · 1872872
- InChI
- InChI=1S/C13H12O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-10H,1H3
- InChIKey
- YBRXHRWLEFCFEG-UHFFFAOYSA-N
- SMILES
- C1(C)=CC=C(S(C2=CC=CC=C2)(=O)=O)C=C1
- CAS DataBase Reference
- 640 · 640-57-3
- EWG's Food Scores
- 1 · 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- rtecs
- WR6880000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-methyl-4-(phenylsulfonyl)-: INACTIVE
Applications
Usesp-Methyldiphenyl Sulfone is a derivative of diphenyl sulfone
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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