CAS 69026-14-8 3-(Benzyloxy)benzoic acid (HCID 309226)

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Basic information

CAS: 69026-14-8
Standard SMILES: O=C(O)c1cccc(OCc2ccccc2)c1
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
Molecular formula: C14H12O3
Average molar mass: 228.24 g/mol
Monoisotopic mass: 228.07864424

Names & identifiers

Preferred name: 3-(Benzyloxy)benzoic acid
IUPAC: 3-phenylmethoxybenzoic acid
English name: 3-Benzyloxybenzoic acid
Molecular formula: C14H12O3
Molecular weight: 228.24

Names & synonyms

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

Show more names

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%

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 246

Physicochemical properties

Melting point: 133 · 133-137 °C
Boiling point: 408.8 · 408.8±20.0 °C(Predicted)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 4.05 · 4.05±0.10(Predicted)
form: Solid
color: White
Water Solubility: 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
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

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.