Basic information
- CAS
53595-66-7- Standard SMILES
NS(=O)(=O)c1ccc(Cl)s1- InChIKey
RKLQLYBJAZBSEU-UHFFFAOYSA-N- Molecular formula
- C4H4ClNO2S2
- Average molar mass
- 197.7 g/mol
- Monoisotopic mass
- 196.93719805
Overview
5-Chlorothiophene-2-sulfonamide is a member of thiophenes.
Names & identifiers
- Preferred name
- 5-Chlorothiophene-2-Sulfonamide
- IUPAC
- 5-chlorothiophene-2-sulfonamide
- English name
- 5-Chlorothiophene-2-sulfonamide
- Molecular formula
- C4H4ClNO2S2
- Molecular weight
- 197.66
Names & synonyms
5-Chlorothiophene-2-sulfonamide53595-66-75-Chloro-2-thiophenesulfonamide2-Thiophenesulfonamide, 5-chloro-BRN 0130728XTH0OV5X5XDTXSID10201809UNII-XTH0OV5X5XEC 700-252-84-18-00-06708 (Beilstein Handbook Reference)RefChem:102407DTXCID90124300
Show more names
Compound Fr12864BUTTPARK 27\04-10orothiophene-2-suLTIMTEC-BB SBB0035655-Chlorothiophene-2-2-Chloro-5-sulfamoylthiophene5-Chlorothiophene-2-sulfomide5-Chlorothiophene-2-sulfonamid5-chloro-2-thiophenesulfonamid
5-Chlorothiophen-2-yl-sulfonamide5-CHLORO-THIOPHENE 2-SULFONAMIDE611-019-4700-252-8MFCD00052584C4H4ClNO2S25-chlorothiophene-2-sulphonamide5-chloranylthiophene-2-sulfonamide
Database identifiers
- CAS
53595-66-7- PubChem CID
- 1241301
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 96.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 113 · 113-117 °C(lit.)
- Boiling point
- 366.3 · 366.3±52.0 °C(Predicted)
- Density
- 1.649 · 1.649±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 9.75 · 9.75±0.60(Predicted)
- color
- White to Light yellow to Green
- InChI
- 1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
- InChIKey
- RKLQLYBJAZBSEU-UHFFFAOYSA-N
- SMILES
- NS(=O)(=O)c1ccc(Cl)s1
- CAS DataBase Reference
- 53595 · 53595-66-7(CAS DataBase Reference)
- FDA UNII
- 0 OV5X5X · XTH0OV5X5X
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 29-09-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/1586
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- XN0296000
- hs_code
- 29350090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-45-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Inactive
Chemistry & industry
Applications
Uses5-Chlorothiophene-2-sulfonamide may be used in the synthesis of non-benzofused bicyclo[4.2.1]nonanes.
General Description5-Chlorothiophene-2-sulfonamide is an aromatic sulfonamide. It undergoes Rh-catalyzed aerobic N-alkylation with benzyl alcohol to yield the corresponding N-alkylated sulfonamide.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
34 records
Compound notes
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