2-Hydroxyethylbenzoat

Ethylene glycol monobenzoate

HCID 66747CAS 94-33-7

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Grundinformationen

Standard-SMILES: O=C(OCCO)c1ccccc1
InChIKey: LSWRBVSEWBWTDR-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Überblick

ethylene glycol monobenzoate has been reported in Penicillium concentricum with data available.

Namen und Bezeichner

Bevorzugter Name: Ethylene glycol monobenzoate
IUPAC: 2-hydroxyethyl benzoate
Lokaler Name: 2-Hydroxyethylbenzoat
Englischer Name: 2-hydroxyethyl benzoate
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

2-Hydroxyethyl benzoate94-33-7Ethylene glycol monobenzoate2-(Benzoyloxy)ethanol1,2-Ethanediol, monobenzoateEthyleneglycol monobenzoate.beta.-Hydroxyethyl benzoateEthylene glycol, monobenzoate1,2-Ethanediol, 1-benzoatebeta-Hydroxyethyl benzoateEINECS 202-323-4NSC 57378

Weitere Namen anzeigen

Reaxys ID: 18668061,2-Ethanediol 1-benzoateEthane-1,2-diol 1-benzoate2-hydroxyethylbenzenemacetic acidester2-Hydroxyethyl Benzoate (Ethylene Glycol Monobenzoate)

NSC-573786172C054XY2-hydroxyethyl phenylacetateAI3-06584DTXSID208794772-BENZOYLOXY-1-HYDROXYETHANERefChem:596627DTXCID601017488

Datenbank-Bezeichner

CAS: 94-33-7
PubChem CID: 66747
DTXSID: DTXSID20879477
ChEMBL: CHEMBL4126215
UNII: 6172C054XY
EC Number: 202-323-4
Nikkaji: J182.101F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 139

Physikochemische Eigenschaften

Schmelzpunkt: 45 °C · 45°C
Siedepunkt: 254.38 °C · 254.38°C (rough estimate)
Dichte: 1.1101 · 1.1101
Brechungsindex: 1.526 · 1.5260 (estimate)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
pka: 14.04 · 14.04±0.10(Predicted)
Farbe: Colourless to Off-White Oil
InChI: InChI=1S/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKey: LSWRBVSEWBWTDR-UHFFFAOYSA-N
SMILES: C(OC(=O)C1=CC=CC=C1)CO
EPA chemische Informationen: 1 · 1,2-Ethanediol, monobenzoate (94-33-7)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationChemical: 1,2-Ethanediol, monobenzoate

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

tsca: TSCA listed

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,2-Ethanediol, 1-benzoate: INACTIVE

Anwendungen · 1 Eintrag

VerwendenEthylene Glycol Monobenzoate, is a reagent that can be used as an intermediate in a variety of chemical and biochemical reactions. It is used as an intermediate in the preparation of 1,2-Ethanediol Disodium Salt (E890125), which is the result of the nucleophilic attack on its carbonyl group.