Methyl 3-amino-5-bromothiophene-2-carboxylate

HCID 20158931

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Grundinformationen

CAS: 107818-55-3
Standard-SMILES: COC(=O)c1sc(Br)cc1N
InChIKey: RZYLOBBUEWSONL-UHFFFAOYSA-N
Summenformel: C6H6BrNO2S
Durchschnittliche Molmasse: 236,09 g/mol
Monoisotopische Masse: 234,93026153

Namen und Bezeichner

Bevorzugter Name: Methyl 3-amino-5-bromothiophene-2-carboxylate
IUPAC: methyl 3-amino-5-bromothiophene-2-carboxylate
Englischer Name: 3-Amino-5-bromo-thiophene-2-carboxylic acid methyl ester
Summenformel: C6H6BrNO2S
Molmasse: 236.09

Namen und Synonyme

methyl 3-amino-5-bromothiophene-2-carboxylate107818-55-3DTXSID50603126RefChem:354847DTXCID40553883821-759-13-Amino-5-bromo-thiophene-2-carboxylic acid methyl esterMFCD120312655-Bromo-3-aminothiophene-2-carboxylic acid methyl estermethyl3-amino-5-bromothiophene-2-carboxylateMethyl 3-amino-5-bromo-thiophene-2-carboxylate3-Amino-5-bromo-thiophene-

Weitere Namen anzeigen

Methyl 3-amino-5-bromo-2-thiophenecarboxylate3-Amino-5-bromo-thiophene-2-carboxylic acid methyl este3-Amino-5-bromo-2-thiophenecarboxylic acid methyl ester2-Thiophenecarboxylic acid, 3-amino-5-bromo-, methyl ester3-Amino-5-bromo-thiophene-2-carboxylic acid methyl ester ISO 9001：2015 REACH

SCHEMBL102283RZYLOBBUEWSONL-UHFFFAOYSA-NAKOS015919440PB33047BS-11738SY057582DB-024647CS-0041704

Datenbank-Bezeichner

CAS: 107818-55-3
PubChem CID: 20158931
DTXSID: DTXSID50603126
EC Number: 821-759-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 80,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Siedepunkt: 345.5 · 345.5±37.0 °C(Predicted)
Dichte: 1.745 · 1.745±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 1 · 1.00±0.10(Predicted)
InChI: InChI=1S/C6H6BrNO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3
InChIKey: RZYLOBBUEWSONL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC(Br)=CC=1N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.