Methyl 2,4-dichloropyrimidine-6-carboxylate

HCID 239689CAS 6299-85-0

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cc(Cl)nc(Cl)n1
InChIKey: DQNQNLWKAGZNIT-UHFFFAOYSA-N
Molecular formula: C6H4Cl2N2O2
Average molar mass: 207.01 g/mol
Monoisotopic mass: 205.96498273

Names & identifiers

Preferred name: Methyl 2,4-dichloropyrimidine-6-carboxylate
IUPAC: methyl 2,6-dichloropyrimidine-4-carboxylate
English name: Methyl 2,4-dichloropyrimidine-6-carboxylate
Molecular formula: C6H4Cl2N2O2
Molecular weight: 207.01

Names & synonyms

Methyl 2,4-dichloropyrimidine-6-carboxylateDTXSID70286359RefChem:812937DTXCID30237509674-238-46299-85-0methyl 2,6-dichloropyrimidine-4-carboxylateMFCD01941317C6H4Cl2N2O22,6-dichloropyrimidine-4-carboxylic acid methyl ester4-Pyrimidinecarboxylic acid, 2,6-dichloro-, methyl esterMethyl 2,4-Dichloro-pyrimidine-6-carboxylate

Show more names

2,6-dichloropyrimidine-4-carboxylate2,6-Dichloro-pyrimidine-4-carboxylic acid methyl ester6-c2-(3-CHLOROPHENYL)MALONDIALDEHYDE2,4-dichloropyrimidine-6-carboxylate2-(3-chlorophenyl)malondialdehyde,98%2,4-Dichloro-6-(methoxycarbonyl)pyrimidineMethyl 2,6-dichloropyrimidin-4-carboxylate

NSC45044methyl 2,6-dichloro-4-pyrimidinecarboxylateMethyl2,6-Dichloropyrimidine-4-carboxylateSCHEMBL112719SCHEMBL30307699DQNQNLWKAGZNIT-UHFFFAOYSA-N2,6-DICHLORO-4-PYRIMIDINECARBOXYLICACID METHYL ESTERNSC-45044

Database identifiers

CAS: 6299-85-0
PubChem CID: 239689
DTXSID: DTXSID70286359
EC Number: 674-238-4
Nikkaji: J263.924F

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 54 · 54-56
Boiling point: 306 · 306 ºC
Density: 1.503 · 1.503
Flash point: 139 · 139 ºC
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: White to off white to faint cream flakes
pka: -5.83 · -5.83±0.30(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C6H4Cl2N2O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3
InChIKey: DQNQNLWKAGZNIT-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(C(OC)=O)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 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 (25%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313