2-Methylnicotinic acid

HCID 643373CAS 3222-56-8

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Grundinformationen

Standard-SMILES: Cc1ncccc1C(=O)O
InChIKey: HNTZKNJGAFJMHQ-UHFFFAOYSA-N
Summenformel: C7H7NO2
Durchschnittliche Molmasse: 137,14 g/mol
Monoisotopische Masse: 137,04767846

Überblick

2-Methylnicotinic acid has been reported in Aenictus with data available.

Namen und Bezeichner

Bevorzugter Name: 2-Methylnicotinic acid
IUPAC: 2-methylpyridine-3-carboxylic acid
Englischer Name: 2-Methylnicotinic acid
Summenformel: C7H7NO2
Molmasse: 137.14

Namen und Synonyme

2-methylnicotinic acid3222-56-8DTXSID30349156RefChem:88346DTXCID90300228InChI=1/C7H7NO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4H,1H3,(H,9,102-Methylpyridine-3-carboxylic acid2-Methyl-nicotinic acid3-pyridinecarboxylic acid, 2-methyl-MFCD000134492-methyl nicotinic acidmethylnicotinic acid

Weitere Namen anzeigen

TIMTEC-BB SBB0041962-Methylnicotin Acid2-Methylnicotinnic acid2-MethylnicotinicAcid>2-Methylnicotinic acid,98+%2-Picoline-3-carboxylic Acid2-Methylnicotinic acid, 98+% 1GR2-Methylpyridin-3-carboxylic acid

2-MethylnicotinicacidAKOS002665630CS-W002091PS-5559SY0070142-METHYL-3-PYRIDINECARBOXYLIC ACIDM2089EN300-72813

Datenbank-Bezeichner

CAS: 3222-56-8
PubChem CID: 643373
DTXSID: DTXSID30349156
UNII: 5LSJ5AL59F
EC Number: 628-913-5
Nikkaji: J308.153B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 228 · 228-230 °C (dec.)(lit.)
Siedepunkt: 280.4 · 280.4±20.0 °C(Predicted)
Dichte: 1.23 · 1.230±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 1.95 · 1.95±0.10(Predicted)
Aggregatzustand: Powder or Crystalline
Farbe: Off-white to light brown
BRN: 114333 · 114333
InChI: InChI=1S/C7H7NO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4H,1H3,(H,9,10)
InChIKey: HNTZKNJGAFJMHQ-UHFFFAOYSA-N
SMILES: C1(C)=NC=CC=C1C(O)=O
CAS Datenbank: 3222 · 3222-56-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.