4,6-Dichloro-5-methoxypyrimidine

HCID 78720CAS 5018-38-2

Substructure search Find similar structures

Basic information

Standard SMILES: COc1c(Cl)ncnc1Cl
InChIKey: IJQIGKLDBGKSNT-UHFFFAOYSA-N
Molecular formula: C5H4Cl2N2O
Average molar mass: 179 g/mol
Monoisotopic mass: 177.97006811

Names & identifiers

Preferred name: 4,6-Dichloro-5-methoxypyrimidine
IUPAC: 4,6-dichloro-5-methoxypyrimidine
English name: 4,6-Dichloro-5-methoxypyrimidine
Molecular formula: C5H4Cl2N2O
Molecular weight: 179

Names & synonyms

4,6-Dichloro-5-methoxypyrimidine5018-38-2EINECS 225-699-1NSC 252184DTXSID90198228RefChem:96629DTXCID20120719225-699-1MFCD000876804,6-dichloro-5-methoxy-pyrimidineNSC252184NSC-252184

Show more names

2,4-dimethoxy-2-methylmercapyrimidine6-Dichloro-5-MethoxypyriMidine5-methox-4,6-Dichloropyrimidin4,6-Dichloro-5-methypyrimidine2,4-Dichloro-5-MetoxyPyriMidine5-Methoxy-4,6-dichloropyriMidine4,6-Dichloro-5-methoxy-1,3-diazine

4,6 dichloro-5-methoxypyrimidinePyrimidine,6-dichloro-5-methoxy-AKOS005256730CS-W017299SY016071D47234,6-dichlor-5-methoxypyrimidinPyrimidine, 4,6-dichloro-5-methoxy-

Database identifiers

CAS: 5018-38-2
PubChem CID: 78720
DTXSID: DTXSID90198228
UNII: LT6L8EYV2M
EC Number: 225-699-1
Nikkaji: J125.890G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 35 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 104

Physicochemical properties

Melting point: 54 · 54-58 °C
Boiling point: 257.8 · 257.8±35.0 °C(Predicted)
Density: 1.446 · 1.446±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Dichloromethane (Slightly)
form: Solid
pka: -4.13 · -4.13±0.26(Predicted)
color: White
InChI: InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3
InChIKey: IJQIGKLDBGKSNT-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(OC)C(Cl)=N1
CAS DataBase Reference: 5018 · 5018-38-2(CAS DataBase Reference)
FDA UNII: 6 L8EYV2M · LT6L8EYV2M
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338+P310
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
HS Code: 2933599590 · 2933599590
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933599590
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 26-39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P301+P312+P330-P305+P351+P338+P310

Chemistry & industry

Applications

Uses4,6-Dichloro-5-methoxypyrimidine is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.