5-Bromopyridine-2-carboxylic acid

HCID 608544CAS 30766-11-1

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Br)cn1
InChIKey: MNNQIBXLAHVDDL-UHFFFAOYSA-N
Summenformel: C6H4BrNO2
Durchschnittliche Molmasse: 202,01 g/mol
Monoisotopische Masse: 200,94254

Namen und Bezeichner

Bevorzugter Name: 5-Bromopyridine-2-carboxylic acid
IUPAC: 5-bromopyridine-2-carboxylic acid
Englischer Name: 5-Bromo-2-pyridinecarboxylic Acid
Summenformel: C6H4BrNO2
Molmasse: 202.01

Namen und Synonyme

5-bromopyridine-2-carboxylic acid30766-11-1DTXSID60345989RefChem:302074DTXCID30297062640-263-45-Bromopicolinic Acid5-Bromo-2-pyridinecarboxylic acid2-pyridinecarboxylic acid, 5-bromo-MFCD002341495-bromo-2-carboxypyridine5-Bromo-pyridine-2-carboxylic acid

Weitere Namen anzeigen

METHYL 5-BROMOPICOLINATE5-BROMOPYRIDINE-2-CARBOXYLIC ACID METHYL ESTER5-bromoisonicotinic acid5-bromo-2-picolonic acid5-bromopyridine-2-carboxylate5-Bromopyridine-2-carboxylicaci5-bromo-2-pyridinecarboxlic acid5-bromo-2-pyridine carboxlic acid

5-bromopicolic acid5-BromopicolinicAcid5-bromo picolinic acid5-bromo-2-picolinic acid5-bromo-2-carboxy pyridineAC-907/25004491MLS000685988SCHEMBL157288

Datenbank-Bezeichner

CAS: 30766-11-1
PubChem CID: 608544
DTXSID: DTXSID60345989
ChEMBL: CHEMBL1543498
EC Number: 640-263-4
Nikkaji: J2.651.220D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 140

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-175°C
Siedepunkt: 319.5 · 319.5±27.0 °C(Predicted)
Dichte: 1.813 · 1.813±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol.
Aggregatzustand: Powder
pka: 3.41 · 3.41±0.10(Predicted)
Farbe: White to off-white
InChI: InChI=1S/C6H4BrNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)
InChIKey: MNNQIBXLAHVDDL-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=C(Br)C=C1
CAS Datenbank: 30766 · 30766-11-1(CAS DataBase Reference)

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 (88.9%): 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 9 reports by companies from 6 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.