4,6-Dichloro-2-(methylsulfonyl)pyrimidine

HCID 239685CAS 4489-34-3

Substructure search Find similar structures

Basic information

Standard SMILES: CS(=O)(=O)c1nc(Cl)cc(Cl)n1
InChIKey: DROUVIKCNOHKBA-UHFFFAOYSA-N
Molecular formula: C5H4Cl2N2O2S
Average molar mass: 227.07 g/mol
Monoisotopic mass: 225.93705373

Names & identifiers

Preferred name: 4,6-Dichloro-2-(methylsulfonyl)pyrimidine
IUPAC: 4,6-dichloro-2-methylsulfonylpyrimidine
English name: 4,6-Dichloro-2-(methylsulfonyl)pyrimidine
Molecular formula: C5H4Cl2N2O2S
Molecular weight: 227.07

Names & synonyms

4,6-Dichloro-2-(Methylsulfonyl)pyrimidineRefChem:507972675-109-54489-34-34,6-dichloro-2-methylsulfonylpyrimidine4,6-Dichloro-2-methanesulfonylpyrimidine4,6-dichloro-2-methanesulfonyl-pyrimidineMFCD006721472-Methylsulfonyl-4,6-dichloropyrimidine4,6-dichloro-2-methylsulfonyl-pyrimidinePyrimidine, 4,6-dichloro-2-(methylsulfonyl)-AC-969

Show more names

DLMSPnsc 45040VITAS-BB TBB0002424,6-dichloro-2-mesyl-pyrimidine(benzenesulfonylthio)sulfonylbenzene6-Dichloro-2-MethylsulfonylpyriMidine4,6-DIMETHY-2-METHYLSULFONYLPYRIMIDINE2-(methylsulfonyl)-4,6-dichloropyrimidine

AKOS0023752564,6-Dichloro-2-methylsulfonyl pyrimidineAS-11568SY0034194,6-Dichloro-2-(methanesulfonyl)pyrimidineEN300-79956Z1217412265NSC45040

Database identifiers

CAS: 4489-34-3
PubChem CID: 239685
DTXSID: DTXSID90286356
EC Number: 675-109-5
Nikkaji: J3.206.107I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 117 · 117-118°C
Boiling point: 402.3 · 402.3±48.0 °C(Predicted)
Density: 1.604 · 1.604
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: -9.08 · -9.08±0.30(Predicted)
color: White to Yellow to Orange
InChI: InChI=1S/C5H4Cl2N2O2S/c1-12(10,11)5-8-3(6)2-4(7)9-5/h2H,1H3
InChIKey: DROUVIKCNOHKBA-UHFFFAOYSA-N
SMILES: C1(S(C)(=O)=O)=NC(Cl)=CC(Cl)=N1
CAS DataBase Reference: 4489 · 4489-34-3(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS07,GHS08,GHS02
Signal word: Danger
Hazard statements: 302 · H302-H314-H371-H372-H351-H335-H225
Precautionary statements: 501 · P501-P260-P270-P202-P240-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26-24/25
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.5%)

Safety data

hs_code: 29335990
risk_code: 22-36
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08,GHS02
hazard_code: Xn
safety_code: 26-24/25
Hazard statements: H302-H314-H371-H372-H351-H335-H225
Precautionary statements: P501-P260-P270-P202-P240-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405