2-Hydroxy-p-toluylsure

2-Hydroxy-p-toluic acid

HCID 5788CAS 50-85-1

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)c(O)c1
InChIKey: NJESAXZANHETJV-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Überblick

4-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It is functionally related to a salicylic acid.

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxy-p-toluic acid
IUPAC: 2-hydroxy-4-methylbenzoic acid
Lokaler Name: 2-Hydroxy-p-toluylsure
Englischer Name: 4-Methylsalicylic acid
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

2-Hydroxy-p-toluic acidRefChem:999434-METHYLSALICYLIC ACID50-85-12-Hydroxy-4-methylbenzoic acidm-Cresotic acid2,4-Cresotic acidm-Cresotinic acidm-Homosalicylic acid4-Methyl-2-hydroxybenzoic acidgamma-Cresotic acidBenzoic acid, 2-hydroxy-4-methyl-

Weitere Namen anzeigen

2-Hydroxy-4-Me2,4-cresoticacid4-Methylsalicylicgamma-cresoticacid

4-methyl salicylic acid4-MethylsalicylateMFCD00002454NSC 16634.gamma.-Cresotic acid4-Methylsalicyclic acid2-Hydroxy-4-methyl-benzoic acidNSC16634

Datenbank-Bezeichner

CAS: 50-85-1
PubChem CID: 5788
DTXSID: DTXSID30198166
ChEMBL: CHEMBL1650625
ChEBI: CHEBI:20450
UNII: 4H0106V3D3
EC Number: 200-068-3
Nikkaji: J4.108D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 155

Experimentelle und physikochemische Eigenschaften

LogP2.8

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-177 °C (lit.)
Siedepunkt: 234.6 °C · 234.6°C (rough estimate)
Dichte: 1.2143 · 1.2143 (rough estimate)
Brechungsindex: 1.4945 · 1.4945 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 1 · pK1:3.17 (25°C)
Farbe: White to grayish-beige
Wasserlöslichkeit: 10 g/L · Soluble in water 10 g/L @ 20℃.
Merck: 14 · 14,2580
BRN: 2208140 · 2208140
InChI: 1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey: NJESAXZANHETJV-UHFFFAOYSA-N
SMILES: Cc1ccc(C(O)=O)c(O)c1
CAS Datenbank: 50 · 50-85-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Hydroxy-4-methylbenzoic acid(50-85-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (98.1%): 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 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.