Ethyl 2,4-dichloropyrimidine-5-carboxylate

HCID 104020CAS 51940-64-8

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1cnc(Cl)nc1Cl
InChIKey: SRJBDGLSCPDXBL-UHFFFAOYSA-N
Molecular formula: C7H6Cl2N2O2
Average molar mass: 221.04 g/mol
Monoisotopic mass: 219.98063279

Names & identifiers

Preferred name: Ethyl 2,4-dichloropyrimidine-5-carboxylate
IUPAC: ethyl 2,4-dichloropyrimidine-5-carboxylate
English name: ethyl 2,4-dichloropyrimidine-5-carboxylate
Molecular formula: C7H6Cl2N2O2
Molecular weight: 221.04

Names & synonyms

51940-64-8Ethyl 2,4-dichloropyrimidine-5-carboxylateEINECS 257-531-85-pyrimidinecarboxylic acid, 2,4-dichloro-, ethyl esterDTXSID60199909RefChem:593468DTXCID70122400257-531-8ethyl 2,4-dichloro-5-pyrimidinecarboxylateMFCD09910281Ethyl 2,4-Dichloro-pyrimidine-5-carboxylate2,4-dichloro-pyrimidine-5-carboxylic acid ethyl ester

Show more names

2,4-dichloropyriMidine-5-carboxylateEthyl 2,4-dic5-PyriMidinecar2,4-Dichloro-5-pyriMidine2,4-Dichloro-5-carbethoxypyrimidineEthyl 2,4-dichloropyrimidine-5-carboxylate 98%Ethyl 2,4-dichloro-5 pyrimidine carboxylic acid2,4-Dichloropyrimidine-5-carboxylic acid ethyl ester

2,4-Dichloro-5-ethoxycarbonylpyrimidineSCHEMBL4763102,4,-Dichloro-5-pyrimidinecarboxylic acid ethyl esterSCHEMBL29922173CS-D1610AKOS005259465AC-2943GS-6834

Database identifiers

CAS: 51940-64-8
PubChem CID: 104020
DTXSID: DTXSID60199909
EC Number: 257-531-8
Nikkaji: J294.953I

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 36 · 36-37℃
Boiling point: 145 °C/11mmHg · 145°C/11mmHg(lit.)
Density: 1.433 · 1.433
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: -4.47 · -4.47±0.29(Predicted)
form: Powder
color: White
Water Solubility: Slightly soluble in water.
Stability: Hygroscopic
InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3
InChIKey: SRJBDGLSCPDXBL-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(C(OCC)=O)C(Cl)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a