Basic information
- Standard SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1- InChIKey
JXRGUPLJCCDGKG-UHFFFAOYSA-N- Molecular formula
- C6H4ClNO4S
- Average molar mass
- 221.62 g/mol
- Monoisotopic mass
- 220.95495629
Overview
used to detect and characterize trace amounts of biologically active steroids, such as estrogens, androgens and neuroactive steroids; structure in first source
Names & identifiers
- Preferred name
- 4-Nitrobenzenesulfonyl chloride
- IUPAC
- 4-nitrobenzenesulfonyl chloride
- English name
- 4-Nitrobenzenesulfonyl chloride
- Molecular formula
- C6H4ClNO4S
- Molecular weight
- 221.62
Names & synonyms
4-Nitrobenzenesulfonyl chloride98-74-8Benzenesulfonyl chloride, 4-nitro-4-Nitrobenzenesulphonyl chlorideP-NITROBENZENESULFONYL CHLORIDEBenzenesulfonyl chloride, p-nitro-AI3-52248NSC-13065ZU5JD6BHB3DTXSID4059178NBSO2ClRefChem:565055
Show more names
NsClNosylchloride4-NSCl, 99%min4-NitrobenzenesuL4-Nitrobenzenesulfonnosyl ch202-697-9loride
DTXCID1049061202-697-94-nitrobenzene-1-sulfonyl chloride4-Nitrobenzenesulfonylchloride4-Nitrophenylsulfonyl chloride4-nitrobenzenesulphonylchloridep-Nitrophenylsulfonyl chloride4-Nitrobenzenesulfonic acid chloride
Database identifiers
- CAS
98-74-8- PubChem CID
- 7404
- DTXSID
DTXSID4059178- ChEMBL
CHEMBL4753649- UNII
- ZU5JD6BHB3
- EC Number
- 202-697-9
- Nikkaji
- J145.068I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 283
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesChemical shift
Physical DescriptionLight yellow crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 75 °C · 75 °C
- Boiling point
- 143 · 143-144 °C (1.5002 mmHg)
- Density
- 1.602 · 1.602 (estimate)
- vapor pressure
- 0.009 Pa · 0.009Pa at 20℃
- refractive index
- 1.6 · 1.6000 (estimate)
- Flash point
- 143 · 143-144°C/1.5mm
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- soluble in Toluene
- form
- Powder
- color
- yellow
- PH
- 1 · 1 (H2O, 20℃)
- Water Solubility
- Insoluble
- Sensitive
- Moisture Sensitive
- BRN
- 746543 · 746543
- Stability
- Moisture Sensitive
- InChI
- 1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H
- InChIKey
- JXRGUPLJCCDGKG-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(cc1)S(Cl)(=O)=O
- LogP
- 2.1 at · 2.1 at 20℃
- CAS DataBase Reference
- 98 · 98-74-8(CAS DataBase Reference)
- FDA UNII
- 5 JD6BHB3 · ZU5JD6BHB3
- NIST Chemistry Reference
- 4 · 4-Nitrobenzenesulphonyl chloride(98-74-8)
- EPA Substance Registry System
- 4 · Benzenesulfonyl chloride, 4-nitro- (98-74-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H290
- Precautionary statements
- 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34-52/53
- Safety Statements
- 26 · 26-36/37/39-45-61
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- F
- 21 · 21
- Hazard Note
- Corrosive/Moisture Sensitive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29049085 · 29049085
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Repr · Eye Dam. 1Repr. 2Skin Sens. 1A
- REACH Registrations
- Inactive
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.5% (1 of 67) of reports.
Danger
H314 (95.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Cease Manufacture Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27400
4-Nitrobenzenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySlowly hydrolyzed by water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 2-Nitrobenzenesulfonyl chloride.
Hazard Classes and CategoriesSkin Corr. 1B (95.5%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29049085
- risk_code
- 34-52/53
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive/Moisture Sensitive
- safety_code
- 26-36/37/39-45-61
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- II
- Hazard statements
- H314-H290
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Inactive
- Hazard Classifications
- Eye Dam. 1Repr. 2Skin Sens. 1A
- Precautionary statements
- P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonyl chloride, 4-nitro-: ACTIVE
Applications
Uses4-Nitrobenzenesulfonyl chloride is used as an intermediate for the synthesis of pharmaceuticals like foscmprenavir, darunavir and amprenavir. It is involved in the preparation of N-nosyl-alpha-amino acid for peptide synthesis. It is also used for stereoselective α-glucosylation of partially protected carbohydrates in association with silver tri-fluoromethanesulfonate, N,N-dimethylacetamide and triethylamine. It is widely used for the synthesis of hydroxylamines of sulfadiazine, sulfamethoxazole and [Cu(bipy)2Cl](nbs) (1) (bipy = 2,2'-bipyridine, nbs = 4-nitrobenzenesulfonate).
Uses4-Nitrobenzenesulfonyl chloride was used in the synthesis of [Cu(bipy)2Cl](nbs) (1) (bipy = 2,2′-bipyridine, nbs = 4-nitrobenzenesulfonate)hydroxylamines of sulfadiazine and sulfamethoxazolesolution phase peptide using N-nosyl-α-amino acids.
Uses4-Nitrobenzenesulfonyl Chloride is used in the preparation of N-Nosyl-α-amino acid for peptide synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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泰安嘉岳生物化工有限公司15318151873 · [email protected]
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Related reactions
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