4-Hydroxy-m-toluylsure

4-Hydroxy-3-methylbenzoic acid

HCID 68138CAS 499-76-3

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Grundinformationen

Standard-SMILES: Cc1cc(C(=O)O)ccc1O
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Überblick

4-hydroxy-3-methylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a monohydroxybenzoic acid and a member of toluenes.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3-methylbenzoic acid
IUPAC: 4-hydroxy-3-methylbenzoic acid
Lokaler Name: 4-Hydroxy-m-toluylsure
Englischer Name: 4-HYDROXY-3-METHYLBENZOIC ACID
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

4-Hydroxy-3-methylbenzoic acid499-76-34-Hydroxy-m-toluic acid3-methyl-4-hydroxybenzoic acid4,3-Cresotic acidBenzoic acid, 4-hydroxy-3-methyl-BFE7E9FED4DTXSID50198148EINECS 207-890-1CHEBI:85239RefChem:523840DTXCID80120639

Weitere Namen anzeigen

4,3-CresoticacidAKOS BBS-00004298RARECHEM AL BE 06934-HYDROXY-3-METHYLBE4-Hydroxy-m-toluicacid4-Hydroxy-3-methylbenzoicAcid>Benzoic acid, 4-hydroxy-3-Methyl-4-Hydroxy-3-methylbenzoic acid 97%

207-890-14-Hydroxy-3-methyl-benzoic acidMFCD002701054-Hydroxy-3-MethylbenzoicAcid4-Hydroxy-m-toluate3-Methyl-4-hydroxybenzoate4-Hydroxy-3-methylbenzoateSCHEMBL172420

Datenbank-Bezeichner

CAS: 499-76-3
PubChem CID: 68138
DTXSID: DTXSID50198148
ChEBI: CHEBI:85239
UNII: BFE7E9FED4
EC Number: 207-890-1
Nikkaji: J182.249G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
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

Solubility11.6 mg/mL at 100 °C

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-177 °C
Siedepunkt: 112 °C · 112 °C(Press: 1 Torr)
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 · 4+-.0.10(Predicted)
Farbe: Light yellow to Yellow to Orange
InChI: 1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
InChIKey: LTFHNKUKQYVHDX-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1O)C(O)=O
CAS Datenbank: 499 · 499-76-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (87%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.