(Benzyloxy)acetic acid

HCID 290301CAS 30379-55-6

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Grundinformationen

Standard-SMILES: O=C(O)COCc1ccccc1
InChIKey: GRZHHTYDZVRPIC-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Überblick

(benzyloxy)acetic acid is a monocarboxylic acid that is benzyl alcohol in which the hydroxy group is replaced by a carboxymethoxy group. It is a member of benzenes, a monocarboxylic acid and an ether. It is functionally related to a glycolic acid and a benzyl alcohol.

Namen und Bezeichner

Bevorzugter Name: (Benzyloxy)acetic acid
IUPAC: 2-phenylmethoxyacetic acid
Englischer Name: Benzyloxyacetic acid
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

Benzyloxyacetic acid30379-55-62-(benzyloxy)acetic acid(benzyloxy)acetic acidacetic acid, (phenylmethoxy)-2-benzyloxyacetic acid2-(phenylmethoxy)acetic acidphenylmethoxyacetic acidglycolic acid-benzyl etherCHEBI:180539DTXSID30952720RefChem:69874

Weitere Namen anzeigen

oxy)acetic acidRARECHEM AL BE 0628benzyloxy acctic acidBenzyloxyaceticAcid>Benzyloxyacetic acid 95%PHENYLMETHOXY ACETIC ACIDBenzyloxyacetic acid, 95%,

DTXCID901380797608-470-4InChI=1/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,112-phenylmethoxyacetic acidACETIC ACID, 2-(PHENYLMETHOXY)-MFCD00274211O1Jbenzyloxy acetic acid

Datenbank-Bezeichner

CAS: 30379-55-6
PubChem CID: 290301
DTXSID: DTXSID30952720
ChEMBL: CHEMBL3247413
ChEBI: CHEBI:180539
EC Number: 608-470-4
Nikkaji: J783.827A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
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: 80 · 80-81 °C
Siedepunkt: 137 · 137-139 °C/0.6 mmHg (lit.)
Dichte: 1.162 g/mL · 1.162 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.526(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
pka: 3.52 · 3.52±0.10(Predicted)
Farbe: Colorless to Light orange to Yellow
InChI: InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey: GRZHHTYDZVRPIC-UHFFFAOYSA-N
SMILES: C(O)(=O)COCC1=CC=CC=C1
CAS Datenbank: 30379 · 30379-55-6(CAS DataBase Reference)

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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenBenzyloxyacetic acid may be used for the following syntheses:mixed benzyloxyacetic pivalic anhydridechiral glycolates, 1,2:4,5-di-O-isopropylidene-β-D-fructopyranos-3-yl benzyloxyacetate, via esterificationtetraaqua(1,10-phenanthroline-[κ]2N,N′)magnesium(II) bis[(2,4-dichlorophenyl)acetate]as ligand in the preparation of diaquabis(benzyloxyacetato)copper(II) complex