3-Nitro-2-pyridinesulfenyl

HCID 129283

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Basic information

CAS: 68206-45-1
Standard SMILES: O=[N+]([O-])c1cccnc1SCl
InChIKey: WTKQMHWYSBWUBE-UHFFFAOYSA-N
Molecular formula: C5H3ClN2O2S
Average molar mass: 190.61 g/mol
Monoisotopic mass: 189.9603762

Names & identifiers

Preferred name: 3-Nitro-2-pyridinesulfenyl
IUPAC: (3-nitro-2-pyridinyl) thiohypochlorite
English name: 3-Nitro-2-pyridinesulfenyl chloride
Molecular formula: C5H3ClN2O2S
Molecular weight: 190.61

Names & synonyms

3-Nitro-2-pyridinesulfenyl chloride68206-45-1Npys3-Nitro-2-pyridinesulfenylNpys-ClDTXSID70218377RefChem:504419DTXCID90140868625-611-53-nitro-2-pyridinesulfenylchloride(3-nitropyridin-2-yl) thiohypochloritePyridine, 2-chlorothio-3-nitro-

Show more names

OxytocinImpurity163-Nitropyridin-2-yl hypochlorothioite2-Pyridinesulfenyl chloride, 3-nitro-(3-nitropyridin-2-yl)sulfanyl]chlorane3-Nitro-2-pyridinesulfenyl chloride 95%

2-(chlorosulfanyl)-3-nitropyridineMFCD00274609[(3-NITROPYRIDIN-2-YL)SULFANYL]CHLORANESCHEMBL795882chloro(3-nitro(2-pyridyl))thionitro-2-pyridinesulfenyl chlorideAKOS0158983843-Nitro-2-pyridinesulfenyl chloride #

Database identifiers

CAS: 68206-45-1
PubChem CID: 129283
DTXSID: DTXSID70218377
EC Number: 625-611-5
Nikkaji: J1.246.535A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 84 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 152

Physicochemical properties

Melting point: 205 °C · 205 °C (dec.) (lit.)
Boiling point: 376.8 · 376.8±27.0 °C(Predicted)
Density: 1.58 · 1.58±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: dichloromethane: soluble(lit.)
pka: -3.72 · -3.72±0.29(Predicted)
InChI: 1S/C5H3ClN2O2S/c6-11-5-4(8(9)10)2-1-3-7-5/h1-3H
InChIKey: WTKQMHWYSBWUBE-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccnc1SCl
UNSPSC Code: 12352100 · 12352100
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
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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%)；Eye Dam. 1 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications

Uses3-Nitro-2-pyridinesulfenyl chloride (NpysCl) was employed as the starting material for the synthesis of N-, O- and S-Npys-protected amino acid.

General DescriptionThe 3-nitro-2-pyridinesulphenyl (Npys) moiety is useful as a protecting-activating group for cysteine, particularly in the synthesis of cyclic and unsymmetrical disulfides. The stability of NpysCl was studied in various solvents.