4-Methyl-5-pyrimidinecarboxylic acid

HCID 14922219

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Grundinformationen

CAS: 157335-92-7
Standard-SMILES: Cc1ncncc1C(=O)O
InChIKey: MGRYVXAAUYHOSI-UHFFFAOYSA-N
Summenformel: C6H6N2O2
Durchschnittliche Molmasse: 138,12 g/mol
Monoisotopische Masse: 138,04292743

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-5-pyrimidinecarboxylic acid
IUPAC: 4-methylpyrimidine-5-carboxylic acid
Englischer Name: 5-Pyrimidinecarboxylicacid,4-methyl-
Summenformel: C6H6N2O2
Molmasse: 138.12

Namen und Synonyme

4-Methyl-5-pyrimidinecarboxylic acidRefChem:525362800-993-84-Methylpyrimidine-5-carboxylic acid157335-92-75-Pyrimidinecarboxylic acid, 4-methyl-MFCD083616324-Methylpyrimidine-5-carboxylicacidDTXSID20565464AKOS000303385AC-7415NCGC00331225-01

Weitere Namen anzeigen

4-Methylpyrimidine-5-carboxylicAci4-Methylpyrimidin-5-carboxylic acid5-Pyrimidinecarboxylicacid,4-methyl-4-methylpyyrimidine-5-carboxylic acid5-Pyrimidinecarboxylic acid, 4-methyl- (9CI)4-methyl-5-pyrimidinecarboxylic acid(SALTDATA: FREE)5-Pyrimidinecarboxylicacid,4-methyl- ISO 9001：2015 REACH

EC-000.1402BB 0237686FT-0678000SCHEMBL1667344SCHEMBL2439685SCHEMBL293648204-Methyl-pyrimidine-5-carboxylicMGRYVXAAUYHOSI-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 157335-92-7
PubChem CID: 14922219
DTXSID: DTXSID20565464
EC Number: 800-993-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 63,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 138

Physikochemische Eigenschaften

Siedepunkt: 316.6 · 316.6±22.0 °C(Predicted)
Dichte: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 2.37 · 2.37±0.25(Predicted)
InChI: 1S/C6H6N2O2/c1-4-5(6(9)10)2-7-3-8-4/h2-3H,1H3,(H,9,10)
InChIKey: MGRYVXAAUYHOSI-UHFFFAOYSA-N
SMILES: O=C(O)C1=CN=CN=C1C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: WGK 3
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4-Methyl-5-pyrimidinecarboxylic acid is used as a reagent to prepare bis(pyrimidin-5-yl)methanes, compounds that exhibit herbicidal activity towards unwanted weeds in crop fields.