4-Chloronicotinic acid

HCID 818229CAS 10177-29-4

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Grundinformationen

Standard-SMILES: O=C(O)c1cnccc1Cl
InChIKey: IMRGVWZLCZERSQ-UHFFFAOYSA-N
Summenformel: C6H4ClNO2
Durchschnittliche Molmasse: 157,55 g/mol
Monoisotopische Masse: 156,99305605

Namen und Bezeichner

Bevorzugter Name: 4-Chloronicotinic acid
IUPAC: 4-chloropyridine-3-carboxylic acid
Englischer Name: 4-Chloronicotinic acid
Summenformel: C6H4ClNO2
Molmasse: 157.55

Namen und Synonyme

4-Chloronicotinic acid10177-29-4DTXSID00355921RefChem:292137DTXCID70306980628-434-14-Chloropyridine-3-carboxylic acid4-Chloro-3-pyridinecarboxylic acid3-PYRIDINECARBOXYLIC ACID, 4-CHLORO-4-ChloronicotinicacidMFCD001288604-chloro-nicotinic acid

Weitere Namen anzeigen

4-ChloronicIFLAB-BB F1926-00294 - chlorine niacin4-Chloronicotinic ac4-Choronicotinic acid4-chloronicotinic aci4-chloro-nicotic acid4-CHLORONICOTINIC ACID,99%

SCHEMBL7533AB03598AS-53944-Chloropyridine-3-carboxylic acid, 96%4-Chloro-3-pyridinecarbFT-0600804QZ2L8CE8DVAF-399/40245588

Datenbank-Bezeichner

CAS: 10177-29-4
PubChem CID: 818229
DTXSID: DTXSID00355921
UNII: QZ2L8CE8DV
EC Number: 628-434-1
Nikkaji: J1.252.678D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 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: 139 · 139-143 °C
Siedepunkt: 301.9 · 301.9±22.0 °C(Predicted)
Dichte: 1.47 · 1.470±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: 20 °C · Soluble in organic solvents at 20°C
Aggregatzustand: powder
pka: 0.78 · 0.78±0.25(Predicted)
Farbe: White
BRN: 9255849 · 9255849
InChI: 1S/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: IMRGVWZLCZERSQ-UHFFFAOYSA-N
SMILES: OC(=O)c1cnccc1Cl
CAS Datenbank: 10177 · 10177-29-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (84.3%): 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (84.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: IRRITANT, KEEP COLD
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden4-Chloronicotinic Acid is a building block used in a synthesis of benzocanthinones via tributyltin hydride radical induced cyclization. It is also used in a synthesis of heterocyclic analogues of xanthone.