p-Bromobenzenesulfonyl chloride
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Basic information
- CAS
98-58-8- Standard SMILES
O=S(=O)(Cl)c1ccc(Br)cc1- InChIKey
KMMHZIBWCXYAAH-UHFFFAOYSA-N- Molecular formula
- C6H4BrClO2S
- Average molar mass
- 255.52 g/mol
- Monoisotopic mass
- 253.88039015
Names & identifiers
- Preferred name
- p-Bromobenzenesulfonyl chloride
- IUPAC
- 4-bromobenzenesulfonyl chloride
- English name
- 4-Bromobenzenesulfonyl chloride
- Molecular formula
- C6H4BrClO2S
- Molecular weight
- 255.52
Names & synonyms
4-Bromobenzenesulfonyl chloride98-58-8p-Bromobenzenesulfonyl chlorideBenzenesulfonyl chloride, 4-bromo-4-Bromobenzenesulphonyl chloridep-Bromophenylsulfonyl chlorideBenzenesulfonyl chloride, p-bromo-C6347T8FP1NSC 4506NSC-4506EINECS 202-683-2DTXSID9059173
Show more names
4-BromobenzenesuLp-Brosyl chlorideAKOS BBS-000046034-Bromobenzenesulfon4-Bromo-Benzenesulfonyl(4-Bromophenyl)chlorosulfoneBromobenzenesulfonylchloride4-Bromobenzenesulfonylbromide
KMMHZIBWCXYAAH-UHFFFAOYSA-BROMOBENZENESULFONYL CHLORIDE, P-4-BROMOBENZENESULFONYL CHLORIDE [MI]RefChem:858002DTXCID2049056Benzenesulfonyl chloride, p-bromo-(8CI)InChI=1/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H4-bromobenzene-1-sulfonyl chloride
Database identifiers
- CAS
98-58-8- PubChem CID
- 7396
- DTXSID
DTXSID9059173- UNII
- C6347T8FP1
- EC Number
- 202-683-2
- Nikkaji
- J94.960D
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- 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
- 213
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 73 · 73-75 °C (lit.)
- Boiling point
- 153 °C/15 · 153 °C/15 mmHg (lit.)
- Density
- 1.791 · 1.7910 (estimate)
- Flash point
- 152 · 152-154°C/26mm
- storage temp.
- Refrigerator, Under Inert Atmosphere
- solubility
- soluble in Chloroform, DMSO
- form
- Crystals or Crystalline Powder
- color
- White to beige
- Water Solubility
- decomposes
- Sensitive
- Moisture Sensitive
- Merck
- 14 · 14,1407
- BRN
- 743518 · 743518
- InChI
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
This chemical does not meet GHS hazard criteria for 3.8% (2 of 52) of reports.
Danger
H314 (96.2%): 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 52 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Status: Active Update: 17-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33493
4-Bromobenzenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1C (96.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049020
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-27
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonyl chloride, 4-bromo-: ACTIVE
Applications
Uses4-Bromobenzenesulfonyl chloride is used as activating agent in the synthesis of oligodeoxyribo- and oligoribo- nucleotides in solution. It also used in the synthesis of 4-(N-allylsulfamoyl)phenylboronic acid and in protection of amines as 4-bromobenzenesulfonamides.
Uses4-Bromobenzenesulfonyl chloride is used for identification of amines, and also in the synthesis and inhibition studies of substituted N-L-histidinylphenylsulfonyl hydrazide.
UsesIdentification of amines.
Upstream & downstream products
Downstream products
Related reactions
482 records
Compound notes
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