4-Methyl-3-phenoxybenzoic acid

CAT: 0127-OR1103050-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1103050-01Size:100 mg

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CAS Number

209461-56-3

Purity

98%

Smiles

O=C (O) C1=CC=C (C) C (OC2=CC=CC=C2) =C1

Chemical Information

4-Methyl-3-phenoxybenzoic acid

CAS Number	209461-56-3
PubChem CID	23504529
IUPAC Name	4-methyl-3-phenoxybenzoic acid
Molecular Formula	C14H12O3
Molecular Weight	228.24
XLogP	3.3
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	258

SMILES

CC1=C(C=C(C=C1)C(=O)O)OC2=CC=CC=C2

InChI

InChI=1S/C14H12O3/c1-10-7-8-11(14(15)16)9-13(10)17-12-5-3-2-4-6-12/h2-9H,1H3,(H,15,16)

InChIKey

GQSIGLWEIUSICL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 209461-56-3

CID: 23504529

Formula: C14H12O3

MW: 228.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.24
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	228.078644241
Monoisotopic Mass	228.078644241
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	258
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1057405-01	2-Methyl-4-phenoxybenzoic acid
OR1084742-01	3-Chloro-4-phenoxybenzoic acid methyl ester
OR12606	4-Phenoxybenzoic acid
OR1101258-01	4-Hydroxy-3-phenoxybenzoic acid
OR1098518	3-Chloro-4-phenoxybenzoic acid
PC56238-01	4-Fluoro-3-phenoxybenzoic acid
PC01685	3-Fluoro-4-phenoxybenzoic acid
OR17122-01	3-Phenoxybenzoic acid
OR1095258-01	2-Methoxy-4-phenoxybenzoic acid
OR1094361-01	2-Chloro-4-phenoxybenzoic acid

Catalog	Name
HCA83013-01	2-Methyl-4-phenoxybenzoic acid
161555	4-Phenoxybenzoic Acid
MBA53132-01	3-Amino-4-phenoxybenzoic acid
CS-O-03375	4-Fluoro-3-phenoxybenzoic acid
sc-209468	3- (4'-Hydroxy) phenoxybenzoic Acid
CS-T-60086	3-Phenoxybenzoic Acid
TRC-H951225-10MG	3-(4'-Hydroxy)phenoxybenzoic Acid