4-Chloro-2-(methylsulfonyl)pyrimidine

HCID 11148232

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Basic information

CAS: 97229-11-3
Standard SMILES: CS(=O)(=O)c1nccc(Cl)n1
InChIKey: BWVZLXTZQHILRC-UHFFFAOYSA-N
Molecular formula: C5H5ClN2O2S
Average molar mass: 192.62 g/mol
Monoisotopic mass: 191.9760263

Names & identifiers

Preferred name: 4-Chloro-2-(methylsulfonyl)pyrimidine
IUPAC: 4-chloro-2-methylsulfonylpyrimidine
English name: 4-Chloro-2-(methylsulfonyl)pyrimidine
Molecular formula: C5H5ClN2O2S
Molecular weight: 192.62

Names & synonyms

4-Chloro-2-(methylsulfonyl)pyrimidine97229-11-3DTXSID70456893RefChem:291456DTXCID004077124-CHLORO-2-METHANESULFONYLPYRIMIDINEMFCD097013724-Chloro-2-methanesulfonyl-pyrimidine4-Chloro-2-methylsulfonylpyrimidinePYRIMIDINE, 4-CHLORO-2-(METHYLSULFONYL)-4-chloro-2-methylsulfonyl-pyrimidineSCHEMBL758549

Show more names

CMSPKML-164-Chloro-2-(methylsulfonyl)4-Chloro-2-(methylsulfonyl)pyrimidine ,98%

SCHEMBL59096094-chloro-2-methanesulphonylpyrimidineAKOS0052647204-Chloro-2-(methanesulfonyl)pyrimidineCS-W004037DS-13870FC142333SY017916

Database identifiers

CAS: 97229-11-3
PubChem CID: 11148232
DTXSID: DTXSID70456893
EC Number: 156-030-0
Nikkaji: J2.997.837I

Properties

Computed structural properties

XLogP: 0.7
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: 223

Physicochemical properties

Melting point: 87 · 87-89 °C
Boiling point: 371.2 · 371.2±34.0 °C(Predicted)
Density: 1.486 · 1.486
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -4.77 · -4.77±0.20(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C5H5ClN2O2S/c1-11(9,10)5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey: BWVZLXTZQHILRC-UHFFFAOYSA-N
SMILES: C1(S(C)(=O)=O)=NC=CC(Cl)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315-H302+H312+H332
Precautionary statements: 280 · P280-P301+P312-P362+P364
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 29335990
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 36/37
Hazard statements: H319-H335-H315-H302+H312+H332
Precautionary statements: P280-P301+P312-P362+P364

Chemistry & industry

Applications

Uses4-Chloro-2-methanesulfonylpyrimidine is a pyrimidine heterocyclic compound with high reactivity and broad application prospects in the fields of medicine, pesticides, dyes and pigments, and materials science.