Methyl 4-Phenoxybenzoate - CAS 21218-94-0

Name: Methyl 4-Phenoxybenzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB056603
Product Name:	Methyl 4-Phenoxybenzoate
CAS:	21218-94-0
Synonyms:	Methyl 4-phenoxybenzoate; 4-Phenoxybenzoic acid methyl ester; 4-Phenoxy-benzoic acid methyl ester; Benzoic acid, 4-phenoxy-, methyl ester; Benzoic acid, p-phenoxy-, methyl ester; Methyl4-phenoxybenzoate; Methyl p-phenoxybenzoate

Technical Data

IUPAC Name:	methyl 4-phenoxybenzoate
Description:	Methyl 4-Phenoxybenzoate is useful for preparing potential InhA reductase inhibitors.
Molecular Weight:	228.24
Molecular Formula:	C14H12O3
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2
InChI:	InChI=1S/C14H12O3/c1-16-14(15)11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10H,1H3
InChI Key:	XMXLYEKPSHVLKD-UHFFFAOYSA-N
References:	Ibrahim, T. S., et al. Molecules, 25, 3125 (2020).

GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P362+P364, and P501
Signal Word:	Warning

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Complexity:	238
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:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6