Methyl 5-bromopyrimidine-2-carboxylate

HCID 45790831

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Grundinformationen

CAS: 89581-38-4
Standard-SMILES: COC(=O)c1ncc(Br)cn1
InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N
Summenformel: C6H5BrN2O2
Durchschnittliche Molmasse: 217,02 g/mol
Monoisotopische Masse: 215,95344

Namen und Bezeichner

Bevorzugter Name: Methyl 5-bromopyrimidine-2-carboxylate
IUPAC: methyl 5-bromopyrimidine-2-carboxylate
Englischer Name: Methyl-5-bromo-2 pyrimidine carboxylate
Summenformel: C6H5BrN2O2
Molmasse: 217.02

Namen und Synonyme

Methyl 5-Bromopyrimidine-2-carboxylate89581-38-4DTXSID90672336RefChem:356033DTXCID90623085676-315-8Methyl 5-bromopyrimidine-2-carboxyateMFCD11111606METHYL-5-BROMO-2 PYRIMIDINE CARBOXYLATE5-BROMO-PYRIMIDINE-2-CARBOXYLIC ACID METHYL ESTER5-bromopyrimidine-2-carboxylic acid methyl esterAKOS005256601

Weitere Namen anzeigen

5-Bromopyrimidine-2-carboxylateMethyl 5-bromopyrimidine-2- carboxylate, 98%5-BroMopyriMidin-2-carboxylic acid Methyl ester5-Bromo-2-pyrimidinecarboxylic acid methyl esterMethyl-5-bromo-2 pyrimidine carboxylate ISO 9001：2015 REACH5-Bromo-2-(methoxycarbonyl)pyrimidine, 5-Bromo-2-(methoxycarbonyl)-1,3-diazine

PB26634DS-11005SY0068062-PYRIMIDINECARBOXYLIC ACID, 5-BROMO-, METHYL ESTERmethyl?5-bromopyrimidine-2-carboxylateFT-0689758XILAKTMDKMVJQV-UHFFFASCHEMBL658257

Datenbank-Bezeichner

CAS: 89581-38-4
PubChem CID: 45790831
DTXSID: DTXSID90672336
EC Number: 676-315-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 146

Physikochemische Eigenschaften

Schmelzpunkt: 149 °C · 149°C(lit.)
Siedepunkt: 314.4 · 314.4±34.0 °C(Predicted)
Dichte: 1.669 · 1.669
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
pka: -2.81 · -2.81±0.22(Predicted)
Aggregatzustand: Solid
Farbe: White
InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3
InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(Br)C=N1
CAS Datenbank: 89581 · 89581-38-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 5 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.