5,5-Dibrombarbitursure

5,5-Dibromobarbituric acid

HCID 94877

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Grundinformationen

CAS: 511-67-1
Standard-SMILES: O=C1NC(=O)C(Br)(Br)C(=O)N1
InChIKey: AMATXUCYHHHHHB-UHFFFAOYSA-N
Summenformel: C4H2Br2N2O3
Durchschnittliche Molmasse: 285,88 g/mol
Monoisotopische Masse: 283,84322

Namen und Bezeichner

Bevorzugter Name: 5,5-Dibromobarbituric acid
IUPAC: 5,5-dibromo-1,3-diazinane-2,4,6-trione
Lokaler Name: 5,5-Dibrombarbitursure
Englischer Name: 5,5-Dibromobarbituric acid
Summenformel: C4H2Br2N2O3
Molmasse: 285.88

Namen und Synonyme

5,5-Dibromobarbituric acid511-67-1U99FBF9695NSC-6206EINECS 208-131-7DTXSID20199107NSC 62065,5-Dibromo-2,4,6(1H,3H,5H)-pyrimidinetrioneRefChem:527683DTXCID10121598208-131-75,5-dibromo-1,3-diazinane-2,4,6-trione

Weitere Namen anzeigen

5,5-Di BroMo Barbutyric AcidBarbituric acid, 5,5-dibromo-5,5-Dibromobarbituric acid 97%5,5-Dibromobarbituric acid, 95%5,5-DibroMo-pyriMidine-2,4,6-trione

5,5-dibromopyrimidine-2,4,6(1h,3h,5h)-trioneDibrominC4H2Br2N2O35,5-Dibromopyrimidine-2,4,6-trione; DBBA; Dibromin; NSC 62065,5-dibromohexahydropyrimidine-2,4,6-trioneDibrombarbitursaureNSC62062,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dibromo-

Datenbank-Bezeichner

CAS: 511-67-1
PubChem CID: 94877
DTXSID: DTXSID20199107
UNII: U99FBF9695
EC Number: 208-131-7
Nikkaji: J4.506C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 75,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 240 · 240-242 °C(lit.)
Dichte: 2.5685 · 2.5685 (rough estimate)
Brechungsindex: 1.622 · 1.6220 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
Löslichkeit: DMSO (Sparingly)
Aggregatzustand: Solid
pka: 5.68 · pKa 5.68±0.02(H2O t=25.0±0.02 I=0.00)(Approximate)
Farbe: Pale Beige to Light Orange
Stabilität: Moisture Sensitive
InChI: InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
InChIKey: AMATXUCYHHHHHB-UHFFFAOYSA-N
SMILES: C1(=O)NC(=O)C(Br)(Br)C(=O)N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2933599590
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden5,5-Dibromobarbituric acid was used in the synthesis of condensed pteridine system by undergoing condensation with 4,5-diamino-pyrimidines in the presence of pyridine.