3-Nitrobenzenesulfonyl chloride

HCID 8476CAS 121-51-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)Cl)c1
InChIKey: MWWNNNAOGWPTQY-UHFFFAOYSA-N
Molecular formula: C6H4ClNO4S
Average molar mass: 221.62 g/mol
Monoisotopic mass: 220.9549565

Names & identifiers

Preferred name: 3-Nitrobenzenesulfonyl chloride
IUPAC: 3-nitrobenzenesulfonyl chloride
English name: 3-Nitrobenzenesulfonyl chloride
Molecular formula: C6H4ClNO4S
Molecular weight: 221.62

Names & synonyms

3-Nitrobenzenesulfonyl chloride121-51-73-nitrobenzene-1-sulfonyl chlorideBenzenesulfonyl chloride, 3-nitro-3-Nitrophenylsulfonyl chloride3-Nitrobenzenesulphonyl chlorideM-NITROBENZENESULFONYL CHLORIDEm-Nitrophenylsulfonyl chlorideBenzenesulfonyl chloride, m-nitro-KN1Z8WPL9UM-NOSYL CHLORIDENSC 9806

Show more names

m-Nitrop3-NitrobenzenesuL3-NitrobenzenesulfonZidovudine impurity L5-Chloro-2H-benzotriazolem-Nitrosulphonyl chlorideNitro Benzene Sulphonamidem-Nitrobenzenesulfonylchlori-nitro-benzenesulfonylchloridm-Nitrobenzenesulfonyl chlorid

NSC-9806EINECS 204-476-2DTXSID60595263-(CHLOROSULFONYL)NITROBENZENENITROBENZENESULFONYL CHLORIDE, M-RefChem:504485DTXCID5033672Benzenesulfonyl chloride, m-nitro-(8CI)

Database identifiers

CAS: 121-51-7
PubChem CID: 8476
DTXSID: DTXSID6059526
UNII: KN1Z8WPL9U
EC Number: 204-476-2
Nikkaji: J28.764D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 88.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 291

Physicochemical properties

Melting point: 61 · 61-62 °C(lit.)
Boiling point: 341 ℃ · approximate 341℃
Density: 1.602 · 1.602 (estimate)
refractive index: 1.6 · 1.6000 (estimate)
Flash point: 110 °C · >110°C
storage temp.: 30 °C · Store below +30°C.
form: Crystalline Powder
color: Light beige to yellow
Water Solubility: Decomposes
Sensitive: Moisture Sensitive
BRN: 746542 · 746542
InChI: 1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H
InChIKey: MWWNNNAOGWPTQY-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc(c1)S(Cl)(=O)=O
CAS DataBase Reference: 121 · 121-51-7(CAS DataBase Reference)
FDA UNII: 1 Z8WPL9U · KN1Z8WPL9U
NIST Chemistry Reference: M-nitrobenzene sulfonyl chloride(121-51-7)
EPA Substance Registry System: 3 · Benzenesulfonyl chloride, 3-nitro- (121-51-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 290 · H290-H318-H314
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P501a-P280-P305+P351+P338-P310-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501 · P260h-P301+P330+P331-P303+P361+P353-P501a-P280-P305+P351+P338-P310-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-29-14
Safety Statements: 26 · 26-36/37/39-45-8
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 21 · 21
Hazard Note: Corrosive
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29049090 · 29049090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
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 · 5 items

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 58 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

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: 29049090
risk_code: 34-29-14
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45-8
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H290-H318-H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P501a-P280-P305+P351+P338-P310-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonyl chloride, 3-nitro-: ACTIVE

Applications

UsesIt is employed as a biochemical for proteomics research. It is also used in the preparation of: acyl-2-aminobenzimidazole analogs and 6-chloro-2-methyl-3-{1-[(3-nitrophenyl)sulfonyl]-1H-pyrazol-3-yl}imidazo[1,2-a]pyridine.