Ethylene glycol monobenzoate

HCID 66747

Notes Reactions

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Basic information

CAS: 94-33-7
Standard SMILES: O=C(OCCO)c1ccccc1
InChIKey: LSWRBVSEWBWTDR-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Overview

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

Names & identifiers

Preferred name: Ethylene glycol monobenzoate
IUPAC: 2-hydroxyethyl benzoate
English name: 2-hydroxyethyl benzoate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 45 °C · 45°C
Boiling point: 254.38 °C · 254.38°C (rough estimate)
Density: 1.1101 · 1.1101
refractive index: 1.526 · 1.5260 (estimate)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Solid
pka: 14.04 · 14.04±0.10(Predicted)
color: 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
FDA UNII: 6172 C054XY · 6172C054XY
EPA Substance Registry System: 1 · 1,2-Ethanediol, monobenzoate (94-33-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Uses & manufacturing

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

Applications · 1 item

UsesEthylene 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.