Methyl-2,4-dihydroxybenzoat

Methyl 2,4-Dihydroxybenzoate

HCID 16523CAS 2150-47-2

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(O)cc1O
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

methyl 2,4-dihydroxybenzoate has been reported in Pueraria montana var. lobata and Maclura tricuspidata with data available.

Namen und Bezeichner

Bevorzugter Name: Methyl 2,4-Dihydroxybenzoate
IUPAC: methyl 2,4-dihydroxybenzoate
Lokaler Name: Methyl-2,4-dihydroxybenzoat
Englischer Name: Methyl 2,4-dihydroxybenzoate
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

METHYL 2,4-DIHYDROXYBENZOATE2150-47-2Methyl beta-resorcylate2,4-Dihydroxybenzoic acid methyl esterBenzoic acid, 2,4-dihydroxy-, methyl esterMethyl-2,4-dihydroxybenzoate.beta.-Resorcylic acid, methyl esterMethyl .beta.-resorcylateXE68BU3OYJORISTAR MDHB24EINECS 218-428-3AI3-31503

Weitere Namen anzeigen

2,4-DihydroxybenzoateAKOS BBS-000029134-dihydroxybenzoateRARECHEM AL BF 0221METHYL B-RESORCYLATEMethyl-2,4-dihydroxymethyl á-resorcylateMethyl β-Resorcylate

DTXSID2022177RefChem:812940DTXCID302177beta-Resorcylic acid, methyl esterMETHYL 2,4-DIHYDROXYBENZOATE [INCI]218-428-3MFCD00002276CHEMBL486026

Datenbank-Bezeichner

CAS: 2150-47-2
PubChem CID: 16523
DTXSID: DTXSID2022177
ChEMBL: CHEMBL486026
UNII: XE68BU3OYJ
EC Number: 218-428-3
Nikkaji: J127.960B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 168

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-121 °C (lit.)
Siedepunkt: 257.07 °C · 257.07°C (rough estimate)
Dichte: 1.3037 · 1.3037 (rough estimate)
Brechungsindex: 1.509 · 1.5090 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol.
pka: 8.14 · 8.14±0.18(Predicted)
Aggregatzustand: Powder
Farbe: White to beige
Kosmetik-Inhaltsstoffe Funktionen: SKIN CONDITIONING
InChI: InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C=C1O
LogP: 1.92 · 1.920 (est)
CAS Datenbank: 2150 · 2150-47-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · Methyl 2,4-dihydroxybenzoate(2150-47-2)
EPA chemische Informationen: -2 · Methyl-2,4-dihydroxybenzoate (2150-47-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, 2,4-dihydroxy-, methyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,4-dihydroxy-, methyl ester: ACTIVE

Anwendungen

VerwendenMethyl 2,4-dihydroxybenzoate is used as a cosmetic agents. And it is used in synthesis of raw material for fine chemicals, organic intermediate, pharmaceutical intermediate.