4-Bromopyridine-2-carboxylic acid

HCID 735150CAS 30766-03-1

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(Br)ccn1
InChIKey: RPHHYRNGCJYQSP-UHFFFAOYSA-N
Summenformel: C6H4BrNO2
Durchschnittliche Molmasse: 202,01 g/mol
Monoisotopische Masse: 200,94254047

Namen und Bezeichner

Bevorzugter Name: 4-Bromopyridine-2-carboxylic acid
IUPAC: 4-bromopyridine-2-carboxylic acid
Englischer Name: 4-Bromopyridine-2-carboxylic acid
Summenformel: C6H4BrNO2
Molmasse: 202.01

Namen und Synonyme

4-bromopyridine-2-carboxylic acid30766-03-1DTXSID30352741RefChem:291142DTXCID00303806676-387-04-Bromopicolinic acid4-Bromo-2-pyridinecarboxylic acid2-Pyridinecarboxylic acid, 4-bromo-4-Bromo-pyridine-2-carboxylic acidMFCD03426665F1926-0016

Weitere Namen anzeigen

4-broMopyriMidine-2-carboxylic acidAURORA 23242AKOS BBS-00005794IFLAB-BB F1926-0016OTAVA-BB BB70175200504-Bromopicolinic acid 97%Bromopyridinecarboxylicacid4-BroMopicolinic Acid, 95+%4-BroMopyridine-2-carboxy...

SMSSF-00441224-BromopicolinicacidAF-399/41061033MLS000685975SCHEMBL100727orb2940385CHEMBL1472469RPHHYRNGCJYQSP-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 30766-03-1
PubChem CID: 735150
DTXSID: DTXSID30352741
ChEMBL: CHEMBL1472469
EC Number: 676-387-0

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: 172 · 172-174
Siedepunkt: 347.8 · 347.8±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: Sparingly Soluble in DMSO, Methanol, Water
pka: 3.25 · 3.25±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Off-White
Wasserlöslichkeit: Sparingly soluble in dimethyl sulfoxide , methanol and water.
InChI: InChI=1S/C6H4BrNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
InChIKey: RPHHYRNGCJYQSP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=CC(Br)=C1
CAS Datenbank: 30766 · 30766-03-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.