4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid

HCID 22053577

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Grundinformationen

CAS: 313339-35-4
Standard-SMILES: CSc1nc(Cl)c(C(=O)O)c(Cl)n1
InChIKey: LUCAXEBLTQAMHS-UHFFFAOYSA-N
Summenformel: C6H4Cl2N2O2S
Durchschnittliche Molmasse: 239,08 g/mol
Monoisotopische Masse: 237,9370539

Namen und Bezeichner

Bevorzugter Name: 4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
IUPAC: 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid
Englischer Name: 4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid
Summenformel: C6H4Cl2N2O2S
Molmasse: 239.08

Namen und Synonyme

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acidRefChem:507973687-012-5313339-35-4MFCD062086994,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylic acidC6H4Cl2N2O2S4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acidDTXSID40622068AKOS0159203094,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylicAcid4,6-dichloro-2-methylsulfanyl-pyrimidine-5-carboxylic acid

Weitere Namen anzeigen

RARECHEM AL BO 19884,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylicaci4,6-dichloro-2-(Methylthio)-5-pyriMidine carboxylic acid4,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXYLIC ACID ISO 9001：2015 REACH

DS-105574,6-dichloro-5-carboxy-2-methylthiopyrimidineEN300-113767AMY203245-Pyrimidinecarboxylic acid, 4,6-dichloro-2-(methylthio)-4,6-dicSCHEMBL282501LUCAXEBLTQAMHS-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 313339-35-4
PubChem CID: 22053577
DTXSID: DTXSID40622068
EC Number: 687-012-5
Nikkaji: J2.747.076I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 88,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 159 · 159-163 °C (D)
Siedepunkt: 384.5 · 384.5±37.0 °C(Predicted)
Dichte: 1.71 · 1.71±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 0.08 · 0.08±0.32(Predicted)
InChI: InChI=1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12)
InChIKey: LUCAXEBLTQAMHS-UHFFFAOYSA-N
SMILES: C1(SC)=NC(Cl)=C(C(O)=O)C(Cl)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.