Methyl-3,5-dihydroxybenzoat

Methyl 3,5-Dihydroxybenzoate

HCID 75076CAS 2150-44-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1cc(O)cc(O)c1
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

Methyl 3,5-dihydroxybenzoate has been reported in Viburnum cylindricum with data available.

Namen und Bezeichner

Bevorzugter Name: Methyl 3,5-Dihydroxybenzoate
IUPAC: methyl 3,5-dihydroxybenzoate
Lokaler Name: Methyl-3,5-dihydroxybenzoat
Englischer Name: Methyl 3,5-dihydroxybenzoate
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

Methyl 3,5-dihydroxybenzoate3,5-Dihydroxybenzoic acid methyl esterBenzoic acid, 3,5-dihydroxy-, methyl esterMethyl 3,5-hydroxybenzoate41U1BRD8AXNSC-61082UNII-41U1BRD8AXDTXSID6062208EINECS 218-426-23,5-dihydroxy-benzoic acid methyl ester5-Dihydroxybenzoate5-Dihydroxybenzoic acid

Weitere Namen anzeigen

AKOS 227-38Myvaplex 600RARECHEM AL BF 0252METHYL-A-RESORCYLATE3,5-dihydroxybenzoateMethyl 3,5-dihydroxybenMethyl alpha-resorcylateα-Resorcylic acid methyl3,5-Dihydroxy Methyl Benzoate

RefChem:157406DTXCID4036487methyl 3,5-dihydroxybenzoic acidMethyl 3RNVFYQUEEMZKLR-UHFFFAOYSA-N2150-44-9MFCD00002289methyl3,5-dihydroxybenzoate

Datenbank-Bezeichner

CAS: 2150-44-9
PubChem CID: 75076
DTXSID: DTXSID6062208
ChEMBL: CHEMBL486218
UNII: 41U1BRD8AX
EC Number: 218-426-2
Nikkaji: J33.499E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 167 · 167-170 °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: Acetone (Slightly), Methanol (Slightly)
Aggregatzustand: Fine Crystalline Powder
pka: 8.63 · 8.63±0.10(Predicted)
Farbe: Slightly yellow to beige
Wasserlöslichkeit: Slightly soluble in water.
BRN: 2091651 · 2091651
InChI: InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(O)=CC(O)=C1
CAS Datenbank: 2150 · 2150-44-9(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzoic acid, 3,5-dihydroxy-, methyl ester (2150-44-9)

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzoic acid, 3,5-dihydroxy-, methyl ester

Benzoic acid, 3,5-dihydroxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,5-dihydroxy-, methyl ester: ACTIVE

Anwendungen

VerwendenMethyl 3,5-dihydroxybenzoate was used in the synthesis of cored dendrimers. It was also used in the preparation of bis(5-carbomethoxy-1,3-phenylene)-32-crown-10, a semi-rigid 32-membered ring diester crown ether.