2-Nitrobenzenesulfonyl chloride

HCID 15540

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1694-92-4
Standard SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)Cl
InChIKey: WPHUUIODWRNJLO-UHFFFAOYSA-N
Molecular formula: C6H4ClNO4S
Average molar mass: 221.62 g/mol
Monoisotopic mass: 220.95495629

Names & identifiers

Preferred name: 2-Nitrobenzenesulfonyl chloride
IUPAC: 2-nitrobenzenesulfonyl chloride
English name: 2-Nitrobenzenesulfonyl chloride
Molecular formula: C6H4ClNO4S
Molecular weight: 221.62

Names & synonyms

2-Nitrobenzenesulfonyl chloride1694-92-4o-Nitrophenylsulfonyl chlorideBenzenesulfonyl chloride, 2-nitro-2-Nitrobenzenesulphonyl chlorideBenzenesulfonyl chloride, o-nitro-P2E4YZ9H2YNSC-12991DTXSID4061888RefChem:477194DTXCID3035424216-907-1

Show more names

o-Ns-Cl2-NitrobenzenesuLo-Nitro Sulfo Chloride2-Nitro-benzenesulfonylOrtho Nitro Sulfo Chlorideo-Nitro Benzene Sulfo Chloride2-nitro-benzenesulfonylchlorid

2-nitrobenzene-1-sulfonyl chlorideo-Nitrobenzenesulfonyl chloride2-nitro-benzenesulfonyl chlorideBenzenesulfonyl chloride, nitro-MFCD000074302-nitrophenylsulfonyl chloridechloro(2-nitrophenyl)sulfone2-Nitrobenzenesulfonylchloride

Database identifiers

CAS: 1694-92-4
PubChem CID: 15540
DTXSID: DTXSID4061888
UNII: P2E4YZ9H2Y
EC Number: 216-907-1
Nikkaji: J62.947B

Properties

Computed structural properties

XLogP: 1.8
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

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesCrystal structure

Physical DescriptionLight yellow crystalline solid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 63 · 63-67 °C(lit.)
Boiling point: 350.6 · 350.6±25.0 °C(Predicted)
Density: 1.606 · 1.606±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
form: powder to crystal
color: White to Yellow to Orange
Water Solubility: Soluble in toluene, tetrahydrofuran, methylene chloride, ethyl acetate and dimethylformamide. Insoluble in water.
Sensitive: Moisture Sensitive
BRN: 521155 · 521155
InChI: InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H
InChIKey: WPHUUIODWRNJLO-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=CC=C1[N+]([O-])=O
CAS DataBase Reference: 1694 · 1694-92-4(CAS DataBase Reference)
FDA UNII: 2 E4YZ9H2Y · P2E4YZ9H2Y
EPA Substance Registry System: 2 · Benzenesulfonyl chloride, 2-nitro- (1694-92-4)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
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: 29049090 · 29049090
Storage Class: 4.1 A · 4.1A - Other explosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
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 · 4 items

Danger

H302 (41.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 90 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 01-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29449

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS] See Nitrobenzene and Benzenesulfonyl chloride.

Hazard Classes and CategoriesAcute Tox. 4 (41.1%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

F: 21
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Moisture Sensitive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 4.1A - Other explosive hazardous materials
packing_group: II
Hazard statements: H314
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. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonyl chloride, 2-nitro-: ACTIVE

Applications · 1 item

Uses2-Nitrobenzenesulfonyl chloride acts as a reagent to form 2-nitrobenzenesulfonyl derivatives of alcohols and amines. It is also involved in the selective cleavage with thiophenol without displacement of the nitro group. Further, it is used in the preparation of renin inhibitors. In addition to this, it finds application as an anticonvulsant.