2-Benzyloxybenzoic acid - CAS 14389-86-7

Catalog:	BB009685
Product Name:	2-Benzyloxybenzoic acid
CAS:	14389-86-7
Synonyms:	2-phenylmethoxybenzoic acid

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Computed Properties

IUPAC Name:	2-phenylmethoxybenzoic acid
Description:	2-Benzyloxybenzoic Acid has been used as a reactant in the synthesis of mycobactin S2.
Molecular Weight:	228.24
Molecular Formula:	C14H12O3
Canonical SMILES:	C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)O
InChI:	InChI=1S/C14H12O3/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChI Key:	GMOYUTKNPLBTMT-UHFFFAOYSA-N
Boiling Point:	397.6 ℃ at 760 mmHg
Density:	g/cm3
MDL:	MFCD00051940
LogP:	2.96380

Publication Number	Title	Priority Date
WO-2021122608-A1	Low-molecular gelling agent as fragrant substance dispensing system	20191220
WO-2021115600-A1	Washing and cleaning agents comprising environmentally compatible microcapsules	20191212
WO-2021116356-A1	Films having special properties	20191212
WO-2021116365-A1	Washing and cleaning agents comprising environmentally compatible microcapsules	20191212
WO-2021110273-A1	Encapsulated odorants based on natural amino acids	20191205

PMID	Publication Date	Title	Journal
19290598	20090422	Volatile compounds in acacia, chestnut, cherry, ash, and oak woods, with a view to their use in cooperage	Journal of agricultural and food chemistry
16403853	20060401	Comparison of in vitro and in vivo estrogenic activity of UV filters in fish	Toxicological sciences : an official journal of the Society of Toxicology
14871201	20040201	Leaching of plasticizers from temporary denture soft lining materials	European journal of oral sciences

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GHS Hazard Statement:	H302 (86.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	246
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.078644241
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	228.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1