2-Bromothiazole-5-carboxylic acid

HCID 2763210

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Grundinformationen

CAS: 54045-76-0
Standard-SMILES: O=C(O)c1cnc(Br)s1
InChIKey: BESGTWHUMYHYEQ-UHFFFAOYSA-N
Summenformel: C4H2BrNO2S
Durchschnittliche Molmasse: 208,04 g/mol
Monoisotopische Masse: 206,8989614

Namen und Bezeichner

Bevorzugter Name: 2-Bromothiazole-5-carboxylic acid
IUPAC: 2-bromo-1,3-thiazole-5-carboxylic acid
Englischer Name: 2-Bromo-5-thiazolecarboxylic acid
Summenformel: C4H2BrNO2S
Molmasse: 208.03

Namen und Synonyme

2-Bromothiazole-5-carboxylic acidRefChem:467328626-804-754045-76-02-Bromo-5-thiazolecarboxylic acid2-bromo-1,3-thiazole-5-carboxylic Acid5-Thiazolecarboxylic acid, 2-bromo-MFCD041157302-Bromo-5-thiazolecarboxylicacid2-bromo-thiazole-5-carboxylic acidDTXSID80376811CS-D0331

Weitere Namen anzeigen

RARECHEM AL BE 14352-BROMOTHAIZOLE-5-CARBOXYLIC ACID2-BROMO-5-THLAZOLECARBOXYLIC ACID5-Thiazolecarboxylicacid, 2-broMo-2-Bromothiazole-5-carboxylicacid,97%2-Bromothiazole-5-carboxylic Acid >2-Bromothiazole-5-carboxylic acid 97%

BBL010885CL2509STK651471AKOS005257210AC-3604FS-1427HY-33287EN300-102252

Datenbank-Bezeichner

CAS: 54045-76-0
PubChem CID: 2763210
DTXSID: DTXSID80376811
EC Number: 626-804-7
Nikkaji: J2.978.027G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 78,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: 182 °C · 182 °C (dec.)
Siedepunkt: 350 · 350.0±15.0 °C(Predicted)
Dichte: 2.062 · 2.062±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.52 · 2.52±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
InChI: InChI=1S/C4H2BrNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
InChIKey: BESGTWHUMYHYEQ-UHFFFAOYSA-N
SMILES: S1C(C(O)=O)=CN=C1Br
CAS Datenbank: 54045 · 54045-76-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.