Methyl 4-hydroxy-2-methylbenzoate

HCID 12351986

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Grundinformationen

CAS: 57556-31-7
Standard-SMILES: COC(=O)c1ccc(O)cc1C
InChIKey: FINKSGWSBJRISB-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Überblick

Methyl 4-hydroxy-2-methylbenzoate has been reported in Talaromyces pinophilus and Liriodendron tulipifera with data available.

Namen und Bezeichner

Bevorzugter Name: Methyl 4-hydroxy-2-methylbenzoate
IUPAC: methyl 4-hydroxy-2-methylbenzoate
Englischer Name: Methyl 4-hydroxy-2-methylbenzoate
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

methyl 4-hydroxy-2-methylbenzoate57556-31-7DTXSID70493405RefChem:157619DTXCID70444215Methyl 4-hydroxy-2-methylbenzoic acid691-019-9MFCD09752667Benzoic acid, 4-hydroxy-2-methyl-, methyl estermethyl 4-hydroxy-2-methyl-benzoatemethyl 2-methyl-4-hydroxybenzoate4-hydroxy-2-methyl-benzoic acid methyl ester

Weitere Namen anzeigen

4-Hydroxy-2-methylbenzoic acid methyl esterHemihydrate of 4-hydroxy-3-chlorobenzoic acid

SCHEMBL131661methyl4-hydroxy-2-methylbenzoateFINKSGWSFINKSGWSBJRISB-UHFFFAOYSA-NMethyl-4-HydroxybenzoesauremethylesterAKOS006327533FM67704DA-18181

Datenbank-Bezeichner

CAS: 57556-31-7
PubChem CID: 12351986
DTXSID: DTXSID70493405
EC Number: 691-019-9
Nikkaji: J2.003.315K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 106 · 106-110℃
Siedepunkt: 275 ℃ · 275℃
Dichte: 1.169 · 1.169
Flammpunkt: 117 ℃ · 117℃
storage temp.: Sealed in dry,Room Temperature
pka: 8.47 · 8.47±0.18(Predicted)
InChI: InChI=1S/C9H10O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5,10H,1-2H3
InChIKey: FINKSGWSBJRISB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C=C1C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.