2,4,6-Trichloro-5-pyrimidinecarboxaldehyde

HCID 10932746

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Grundinformationen

CAS: 50270-27-4
Standard-SMILES: O=Cc1c(Cl)nc(Cl)nc1Cl
InChIKey: KVJIRFGNHAAUNQ-UHFFFAOYSA-N
Summenformel: C5HCl3N2O
Durchschnittliche Molmasse: 211,43 g/mol
Monoisotopische Masse: 209,91544569

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trichloro-5-pyrimidinecarboxaldehyde
IUPAC: 2,4,6-trichloropyrimidine-5-carbaldehyde
Englischer Name: 2,4,6-Trichloro-pyrimidine-5-carbaldehyde
Summenformel: C5HCl3N2O
Molmasse: 211.43

Namen und Synonyme

2,4,6-Trichloro-5-pyrimidinecarboxaldehydeRefChem:442876641-260-050270-27-42,4,6-trichloropyrimidine-5-carbaldehyde2,4,6-Trichloro-pyrimidine-5-carbaldehyde5-Formyl-2,4,6-trichloropyrimidineMFCD022577002,4,6-TRICHLORO-5-FORMYLPYRIMIDINE2,4,6-TRICHLOROPYRIMIDINE-5-CARBOXALDEHYDEAKOS005259765AB11640

Weitere Namen anzeigen

SKL3266-TRICHLORO-PYRIMIDINE-5-CARBALDEHYDE2,4,6-TrichloropyriMidin-5-carbaldehyde5-PyriMidinecarboxaldehyde,2,4,6-trichloro-2,4,6-Trichloropyrimidine-5-carboxaldehyde,97%2,4,6-TRICHLORO-PYRIMIDINE-5-CARBALDEHYDE ISO 9001：2015 REACH

GS-59225-PYRIMIDINECARBOXALDEHYDE, 2,4,6-TRICHLORO-AMY29472,4,6-Trichloro-pyrimidine-5-carbal2,4,6-tris(chloranyl)pyrimidine-5-carbaldehydeA828046SCHEMBL55347SCHEMBL5674082

Datenbank-Bezeichner

CAS: 50270-27-4
PubChem CID: 10932746
DTXSID: DTXSID00448827
EC Number: 641-260-0
Nikkaji: J403.434A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 42,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 145

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-132℃
Siedepunkt: 278.6 · 278.6±35.0 °C(Predicted)
Dichte: 1.713 · 1.713±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: -8.75 · -8.75±0.39(Predicted)
Aggregatzustand: Solid
Farbe: White to brown
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C5HCl3N2O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H
InChIKey: KVJIRFGNHAAUNQ-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C(C=O)C(Cl)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.