3-Methylpicolinic acid

HCID 268757CAS 4021-07-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1cccnc1C(=O)O
InChIKey: LMHIBYREWJHKNZ-UHFFFAOYSA-N
Summenformel: C7H7NO2
Durchschnittliche Molmasse: 137,14 g/mol
Monoisotopische Masse: 137,04767846

Überblick

3-Methylpicolinic acid is a member of pyridines and an aromatic carboxylic acid.

Namen und Bezeichner

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

Namen und Synonyme

3-Methylpicolinic acid4021-07-2DTXSID20296408RefChem:94954DTXCID702475463-Methylpyridine-2-carboxylic acid3-methyl-2-pyridinecarboxylic acidMFCD001915532-Pyridinecarboxylic acid, 3-methyl-3-METHYL-2-PICOLINIC ACIDSCHEMBL130171CHEBI:194858

Weitere Namen anzeigen

MethylpicolinicacidRARECHEM AL BO 08273-Methylpicoline Acid3-METHYL-A-PICOLINIC ACID3-Methylpicolinic acid,98%3-METHYLPICOLINIC ACID 97%3-METHYL-ALPHA-PICOLINIC ACID3-METHYL-2-CARBOXYLIC ACID PYRI

3-methyl-pyridine-2-carboxylic acid3-MethylpicolinicAcidNSC109145Methylpyridincarbonsaure3-methyl picolinic acidMethylpyridinecarboxylic acid3-Methylpyridine-2-carboxyliSCHEMBL130170

Datenbank-Bezeichner

CAS: 4021-07-2
PubChem CID: 268757
DTXSID: DTXSID20296408
ChEMBL: CHEMBL3229438
ChEBI: CHEBI:194858
UNII: BC868CLS53
EC Number: 626-781-3、925-240-1
Nikkaji: J534.130B

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: 136

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-118 °C
Siedepunkt: 300.6 · 300.6±22.0 °C(Predicted)
Dichte: 1.23 · 1.230±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 1.11 · 1.11±0.50(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to tan
InChI: InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey: LMHIBYREWJHKNZ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=CC=C1C
CAS Datenbank: 4021 · 4021-07-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (18.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (18.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Methylpyridine-2-carboxylic acid (3-MepicH) may be used as a ligand in the synthesis of the following metal complexes:[Cu(3-Mepic)2(4-pic)] where 4-pic=4-picoline and [Cu(3-Mepic)2]·2H2O[Co(3-Mepic)3][Ni(3-Mepic)2(H2O)2]bis(3-methyl-picolinato-κ2 N,O)(1,10-phenanthroline)zinc(II) tetrahydrate