5-Methylpicolinic acid

HCID 199575CAS 4434-13-3

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)nc1
InChIKey: HWMYXZFRJDEBKC-UHFFFAOYSA-N
Summenformel: C7H7NO2
Durchschnittliche Molmasse: 137,14 g/mol
Monoisotopische Masse: 137,04767847

Namen und Bezeichner

Bevorzugter Name: 5-Methylpicolinic acid
IUPAC: 5-methylpyridine-2-carboxylic acid
Englischer Name: 5-Methylpicolinic acid
Summenformel: C7H7NO2
Molmasse: 137.14

Namen und Synonyme

5-Methylpicolinic acid5-Methylpyridine-2-carboxylic acidRefChem:537305692-330-24434-13-3MFCD017043582-Pyridinecarboxylic acid, 5-methyl-Picolinic acid, 5-methyl-5-Methyl-2-pyridinecarboxylic acid5-methylpicolic acid5-methyl picolinic acidBRN 0112043

Weitere Namen anzeigen

5-methyl-picolinicaci5-Methylpicolinic acid ,97%2-Carboxy-5-Methyl pyridine5-methyl-2-pyridinecarboxylicaci5-methylpyridine-2-carboxylicaci5-methyl-2-pyridinecarboxylicacid2-Carboxylic acid-5-methylpyridine

5-methyl-pyridine-2-carboxylic acidSCHEMBL826205-22-02-00333 (Beilstein Handbook Reference)SCHEMBL129542SCHEMBL14632370SCHEMBL29954297DTXSID50196144HWMYXZFRJDEBKC-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 4434-13-3
PubChem CID: 199575
DTXSID: DTXSID50196144
EC Number: 692-330-2
Nikkaji: J107.183A

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: 164 · 164-166 °C
Siedepunkt: 317.1 · 317.1±22.0 °C(Predicted)
Dichte: 1.23 · 1.230±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 1.11 · 1.11±0.50(Predicted)
Farbe: Off-white
InChI: 1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)
InChIKey: HWMYXZFRJDEBKC-UHFFFAOYSA-N
SMILES: Cc1ccc(nc1)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (75%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Dam. 1 (25%)；Eye Irrit. 2 (50%)；Acute Tox. 4 (50%)；STOT SE 3 (50%)