Benzenesulfonyl chloride, 2,4-dimethyl-
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Basic information
- CAS
609-60-9- Standard SMILES
Cc1ccc(S(=O)(=O)Cl)c(C)c1- InChIKey
FREOGXBZEAMJQN-UHFFFAOYSA-N- Molecular formula
- C8H9ClO2S
- Average molar mass
- 204.67 g/mol
- Monoisotopic mass
- 204.00117821
Names & identifiers
- Preferred name
- Benzenesulfonyl chloride, 2,4-dimethyl-
- IUPAC
- 2,4-dimethylbenzenesulfonyl chloride
- English name
- 2,4-Dimethylbenzenesulfonyl chloride
- Molecular formula
- C8H9ClO2S
- Molecular weight
- 204.67
Names & synonyms
2,4-dimethylbenzenesulfonyl chloride609-60-92,4-dimethylbenzene-1-sulfonyl chlorideBenzenesulfonyl chloride, 2,4-dimethyl-DTXSID4060571RefChem:565036DTXCID5042904679-227-82,4-Dimethylbenzene sulfonyl chloride2,4-Dimethyl-benzenesulfonyl chlorideMFCD00156143(2,4-dimethylphenyl)chlorosulfone
Show more names
AKOS B019390AKOS BBS-00000860CHEMBRDG-BB 4009794ART-CHEM-BB B019390Vortioxetine Impurity 47Vortioxetine Impurity 67,4-Dimethylbenzenesulfonyl Chloride2,4-dimethyl-benzenesulfonylchlorid2,4-dimethylbenzenesulfonylacylchloro
2,4-Xylenesulfonyl Chloride; 2,4-Dimethylphenylsulfonyl Chloride; 3,5-Dimethylbenzene-2-sulfonyl ChlorideSCHEMBL692131SCHEMBL3902596ALBB-000985SBB012404STK397399AKOS0002006112,4-Dimethyl benzene sulfonyl chloride
Database identifiers
- CAS
609-60-9- PubChem CID
- 69109
- DTXSID
DTXSID4060571- EC Number
- 679-227-8
- Nikkaji
- J134.532J
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- 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
- 242
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 28 · 28-33 °C
- Boiling point
- 82 °C/0.4mm · 82°C/0.4mm
- Density
- 1.29 · 1.290±0.06 g/cm3(Predicted)
- Flash point
- 110 ° · >110°(230°F)
- refractive index
- 1.555 · 1.5550
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- Off-White
- Sensitive
- Moisture Sensitive
- InChI
- 1S/C8H9ClO2S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3
- InChIKey
- FREOGXBZEAMJQN-UHFFFAOYSA-N
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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 3261
- hs_code
- 2930909899
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45-51-24/25-22-7/9-6
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonyl chloride, 2,4-dimethyl-: INACTIVE
Applications
Uses2,4-Dimethylbenzenesulfonyl Chloride is used as a reagent in the synthesis of dimethyl benzimidazolones as potent and selective inhibitors of BRPF1 bromodomain. 2,4-Dimethylbenzenesulfonyl Chloride is also used as a reagent in the synthesis of quinazoline analogs as glucocerebrosidase inhibitors with chaperone activity for the treatment of Gaucher disease.
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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