1,3-Dichloro-5-(methylsulfonyl)benzene
Basic information
- CAS
22821-89-2- Standard SMILES
CS(=O)(=O)c1cc(Cl)cc(Cl)c1- InChIKey
QIYHQTUAQZMJGS-UHFFFAOYSA-N- Molecular formula
- C7H6Cl2O2S
- Average molar mass
- 225.09 g/mol
- Monoisotopic mass
- 223.946556
Overview
m-dichlorobenzene metabolite
Names & identifiers
- Preferred name
- 1,3-Dichloro-5-(methylsulfonyl)benzene
- IUPAC
- 1,3-dichloro-5-methylsulfonylbenzene
- English name
- 1,3-dichloro-5-(methylsulphonyl)benzene
- Molecular formula
- C7H6Cl2O2S
- Molecular weight
- 225.09
Names & synonyms
22821-89-21,3-Dichloro-5-(methylsulfonyl)benzene3,5-Dichlorophenyl methyl sulfoneDTXSID10177378RefChem:4867643,5-DCPMSDTXCID0099869245-250-33,5-dichlorophenyl methyl sulphone1,3-dichloro-5-methylsulfonylbenzeneMFCD000688931,3-Dichloro-5-(methylsulphonyl)benzene
Show more names
3,4-DICHLOROPHENYLMETHYLSULPHONE
3,5-DichlorophenylmethylsulfoneBenzene, 1,3-dichloro-5-(methylsulfonyl)-3,5-DichlorophenylMethylSulphoneEINECS 245-250-3SCHEMBL1272284SCHEMBL1965864SCHEMBL2866481535-Dichlorophenyl Methyl Sulphone
Database identifiers
- CAS
22821-89-2- PubChem CID
- 89855
- DTXSID
DTXSID10177378- EC Number
- 245-250-3
- Nikkaji
- J286.323E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 114 · 114-116°
- Boiling point
- 382.8 · 382.8±42.0 °C(Predicted)
- Density
- 1.451 · 1.451±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
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
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
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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