3-Bromoisonicotinic acid

HCID 817972CAS 13959-02-9

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Grundinformationen

Standard-SMILES: O=C(O)c1ccncc1Br
InChIKey: AVXWWBFBRTXBRM-UHFFFAOYSA-N
Summenformel: C6H4BrNO2
Durchschnittliche Molmasse: 202,01 g/mol
Monoisotopische Masse: 200,94254047

Namen und Bezeichner

Bevorzugter Name: 3-Bromoisonicotinic acid
IUPAC: 3-bromopyridine-4-carboxylic acid
Englischer Name: 3-Bromoisonicotinic acid
Summenformel: C6H4BrNO2
Molmasse: 202.01

Namen und Synonyme

3-bromoisonicotinic acid13959-02-93-bromopyridine-4-carboxylic acidDTXSID60355886RefChem:499350DTXCID70306945675-789-33-Bromo-4-pyridinecarboxylic acid4-PYRIDINECARBOXYLIC ACID, 3-BROMO-3-Bromo-isonicotinic acidMFCD000409443-Bromoisonicotinicacid

Weitere Namen anzeigen

IFLAB-BB F1957-0038Dry Vitamin E Acetate3-Bromoisonicotinicaci-Bromoisonicotinic acid(2-azanylphenyl)methanol3-Bromopyridine-4-carboxyL3-BroMo-4-carboxy-pyridine

5-bromoisonicotinic acidSCHEMBL480991HMS1655D02NA-0700EN300-83251AC-907/30003054F1957-00383-Bromo-4-py

Datenbank-Bezeichner

CAS: 13959-02-9
PubChem CID: 817972
DTXSID: DTXSID60355886
EC Number: 675-789-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
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: 237 · 237-238
Siedepunkt: 403.1 · 403.1±30.0 °C(Predicted)
Dichte: 1.813 · 1.813±0.06 g/cm3(Predicted)
Flammpunkt: 197 · 197.
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 0.6 · 0.60±0.10(Predicted)
Aggregatzustand: solid
Farbe: Off-white
InChI: InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: AVXWWBFBRTXBRM-UHFFFAOYSA-N
SMILES: C1=NC=CC(C(O)=O)=C1Br
CAS Datenbank: 13959 · 13959-02-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (87%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Sicherheitsdaten

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Bromoisonicotinic acid, as the most important intermediate in isonicotinic acid derivatives, is mainly used in the manufacture of anti-tuberculosis drugs, but also in the synthesis of amides, hydrazides, esters and other derivatives.