6-Methylnicotinic acid

HCID 137860CAS 3222-47-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)cn1
InChIKey: RZOKQIPOABEQAM-UHFFFAOYSA-N
Summenformel: C7H7NO2
Durchschnittliche Molmasse: 137,14 g/mol
Monoisotopische Masse: 137,04767846

Namen und Bezeichner

Bevorzugter Name: 6-Methylnicotinic acid
IUPAC: 6-methylpyridine-3-carboxylic acid
Englischer Name: 6-Methylnicotinic acid
Summenformel: C7H7NO2
Molmasse: 137.14

Namen und Synonyme

6-Methylnicotinic acid6-Methylpyridine-3-carboxylic acid3-pyridinecarboxylic acid, 6-methyl-6-methyl-3-pyridinecarboxylic acidR3J3BUD68CDTXSID10185978NICOTINIC ACID, 6-METHYL-NSC 527351RefChem:105044DTXCID50108469670-942-0InChI=1/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10

Weitere Namen anzeigen

6-METHYLPYRIDINE-3-CARBOXYLATE6-Methylnicotinic2-Methylpyridine-5-carboxylic acid6-METHYLINDAN-1-ONETIMTEC-BB SBB006666RARECHEM AL BO 04186-Methylnicotic acidNiacin EP Impurity A

RZOKQIPOABEQAM-UHFFFAOYSA-N3222-47-76-methyl nicotinic acidMFCD000063416-MethylnicotinicacidNicotinic Acid EP Impurity A5-CARBOXY-2-METHYLPYRIDINE2,4-Bis(benzylamino)pyrimidine

Datenbank-Bezeichner

CAS: 3222-47-7
PubChem CID: 137860
DTXSID: DTXSID10185978
UNII: R3J3BUD68C
EC Number: 670-942-0
Nikkaji: J308.152D

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: 210 · 210-213 °C (lit.)
Siedepunkt: 251.96 °C · 251.96°C (rough estimate)
Dichte: 1.2528 · 1.2528 (rough estimate)
Brechungsindex: 1.503 · 1.5030 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder, Crystals and/or Chunks
pka: 2.37 · 2.37±0.10(Predicted)
Farbe: White to light yellow to beige
Wasserlöslichkeit: Sparingly soluble in water.
BRN: 112049 · 112049
InChI: InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey: RZOKQIPOABEQAM-UHFFFAOYSA-N
SMILES: C1=NC(C)=CC=C1C(O)=O
CAS Datenbank: 3222 · 3222-47-7(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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.