3-(Benzyloxy)benzoic acid

HCID 309226CAS 69026-14-8

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cccc(OCc2ccccc2)c1
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
Summenformel: C14H12O3
Durchschnittliche Molmasse: 228,24 g/mol
Monoisotopische Masse: 228,07864424

Namen und Bezeichner

Bevorzugter Name: 3-(Benzyloxy)benzoic acid
IUPAC: 3-phenylmethoxybenzoic acid
Englischer Name: 3-Benzyloxybenzoic acid
Summenformel: C14H12O3
Molmasse: 228.24

Namen und Synonyme

3-(benzyloxy)benzoic acidDTXSID80309240RefChem:494290DTXCID20260366627-781-669026-14-83-Benzyloxybenzoic acid3-phenylmethoxybenzoic acidMFCD00527901CHEMBL46449473-(phenylmethoxy)benzoic acidBenzoic acid, 3-(phenylmethoxy)-

Weitere Namen anzeigen

STK163231ARONIS013104enzyloxybenzoic acidBenzoic acid,3-(phenylmethoxy)-JR-13522, 3-(Benzyloxy)benzoic acid, 97%

3-Benzyloxy-benzoic acid3-BENZYLOXYBENZOICACIDNSC211422Enamine_0048353-benzyloxy benzoic acidOprea1_819438SCHEMBL3390093-Benzyloxybenzoic acid, 97%

Datenbank-Bezeichner

CAS: 69026-14-8
PubChem CID: 309226
DTXSID: DTXSID80309240
ChEMBL: CHEMBL4644947
EC Number: 627-781-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 246

Physikochemische Eigenschaften

Schmelzpunkt: 133 · 133-137 °C
Siedepunkt: 408.8 · 408.8±20.0 °C(Predicted)
Dichte: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 4.05 · 4.05±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
Wasserlöslichkeit: Insoluble in water.
InChI: 1S/C14H12O3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(OCc2ccccc2)c1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (88.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Acute 1 (88.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 2916399090
risk_code: 36/37/38-50/53
hazard_code: Xi,N
safety_code: 26-60-61
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3