2-Chloropyrimidine-5-sulfonyl chloride

HCID 43244366

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Basic information

CAS: 98026-88-1
Standard SMILES: O=S(=O)(Cl)c1cnc(Cl)nc1
InChIKey: DMAOAJYJIATWJS-UHFFFAOYSA-N
Molecular formula: C4H2Cl2N2O2S
Average molar mass: 213.04 g/mol
Monoisotopic mass: 211.9214039

Names & identifiers

Preferred name: 2-Chloropyrimidine-5-sulfonyl chloride
IUPAC: 2-chloropyrimidine-5-sulfonyl chloride
English name: 2-Chloro-pyrimidine-5-sulfonyl chloride
Molecular formula: C4H2Cl2N2O2S
Molecular weight: 213.04

Names & synonyms

98026-88-12-chloropyrimidine-5-sulfonyl chlorideDTXSID30655769RefChem:259565DTXCID30606519801-061-32-CHLORO-PYRIMIDINE-5-SULFONYL CHLORIDE2-CHLORO-5-PYRIMIDINESULFONYL CHLORIDEMFCD066572082-Chloropyrimidine-5-sulfonylchloride5-Pyrimidinesulfonyl chloride, 2-chloro-AKOS009132858

Show more names

2-Chloro-pyrimidine-5-sulphonylchloride

CS-W004646CS-0067140EN300-31378F31292Z2551508902-Chloro-Pyrimidine-5-SulfonylChlorideSCHEMBL16969DMAOAJYJIATWJS-UHFFFAOYSA-N

Database identifiers

CAS: 98026-88-1
PubChem CID: 43244366
DTXSID: DTXSID30655769
EC Number: 801-061-3

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 66 · 66-67 °C
Boiling point: 383.2 · 383.2±15.0 °C(Predicted)
Density: 1.711 · 1.711±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: -5.59 · -5.59±0.22(Predicted)
form: Crystalline Powder or Powder
color: White to cream
InChI: InChI=1S/C4H2Cl2N2O2S/c5-4-7-1-3(2-8-4)11(6,9)10/h1-2H
InChIKey: DMAOAJYJIATWJS-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(S(Cl)(=O)=O)C=N1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2933599590 · 2933599590
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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 (66.7%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2 (33.3%)

Safety data

wgk: WGK 3
hs_code: 2933599590
risk_code: 36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H312-H314-H332
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses2-Chloro-pyrimidine-5-sulfonyl chloride is a pyrimidine heterocyclic compound mainly used in organic synthesis and pharmaceutical research and development.