4-Hydroxy-o-toluylsure

4-Hydroxy-o-toluic acid

HCID 68475CAS 578-39-2

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Grundinformationen

Standard-SMILES: Cc1cc(O)ccc1C(=O)O
InChIKey: BBMFSGOFUHEVNP-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Überblick

4-hydroxy-2-methylbenzoic acid is a hydroxybenzoic acid.

Namen und Bezeichner

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

Namen und Synonyme

4-hydroxy-2-methylbenzoic acid578-39-24-Hydroxy-o-toluic acid4,2-Cresotic acidBenzoic acid, 4-hydroxy-2-methyl-2-methyl-4-hydroxybenzoic acidU4NMG5AH8REINECS 209-422-1NSC 85496NSC-85496DTXSID10206490RefChem:99266

Weitere Namen anzeigen

4-HYDROXY-2-METHYLBE4-Hydroxy-2-methylbenzoicAcid>Benzoic acid, 4-hydroxy-2-Methyl-4-HYDROXY-2-METHYLBENZOIC ACID 984-Hydroxy-2-Methylbenzoic acid 98%4-Hydroxy-o-toluic acid, 4-Carboxy-m-cresol4-Hydroxy-2-Methyl benzoic acid/4-hydroxy-o-toluic acid

4-hydroxy-2-methylbenzoateDTXCID10128981209-422-1MFCD021822614-hydroxy-2-methyl-benzoic acid4-hydroxy-2-methylbenzoicacidNSC85496Mesalazine Impurity 40

Datenbank-Bezeichner

CAS: 578-39-2
PubChem CID: 68475
DTXSID: DTXSID10206490
ChEMBL: CHEMBL4250257
ChEBI: CHEBI:167791
UNII: U4NMG5AH8R
EC Number: 209-422-1
Nikkaji: J95.430F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
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

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 177 · 177-181 °C
Siedepunkt: 339.1 · 339.1±30.0 °C(Predicted)
Dichte: 1.304 · 1.304±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.46 · 4.46±0.25(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: BBMFSGOFUHEVNP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(O)C=C1C
CAS Datenbank: 578 · 578-39-2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P354+P338, P317, P319, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.