3- (Phenoxymethyl) benzoic acid

CAT: 0926-GBA71975-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-GBA71975-01Size:0.5 g

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CAS Number

31719-75-2

MDL Number

MFCD00436828

Smiles

C1=CC=C (C=C1) OCC2=CC (=CC=C2) C (=O) O

Molecular Formula

C14H12O3

Molecular Weight

228.24 g/mol

Controlled

Chemical Information

3-(phenoxymethyl)benzoic Acid

CAS Number	31719-75-2
PubChem CID	3729884
IUPAC Name	3-(phenoxymethyl)benzoic acid
Molecular Formula	C14H12O3
Molecular Weight	228.24
XLogP	3.1
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	246

SMILES

C1=CC=C(C=C1)OCC2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)

InChIKey

URLYREZIPSJJQU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 31719-75-2

CID: 3729884

Formula: C14H12O3

MW: 228.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.24
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	228.078644241
Monoisotopic Mass	228.078644241
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	246
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
GBA71976	4- (Phenoxymethyl) benzoic acid
RQB79744-01	3-[4- (3-Oxobutyl) phenoxymethyl]benzoic acid
NSA47132-01	3- (2-Bromo-phenoxymethyl) -benzoic acid hydrazide
DMA77432-01	4- (4-Methoxy-phenoxymethyl) -benzoic acid
NSA22104-01	3- (4-Chloro-phenoxymethyl) -4-methoxy-benzoic acid
HFA99124-01	4- (4-tert-Butyl-phenoxymethyl) -benzoic acid
HIB73944-01	2- (2,4-Difluoro-phenoxymethyl) -benzoic acid hydrazide
NSA47260-01	4- (2-Methoxy-phenoxymethyl) -benzoic acid methyl ester
FRA05985-01	3- (Phenoxymethyl) piperidine
HNB53484-01	1- (Phenoxymethyl) -1H-pyrazole-3-carboxylic acid

Catalog	Name
OR97794-01	3-Phenoxymethyl-benzoic acid
sc-277617	4-Phenoxymethyl-benzoic acid
OR939781-01	4- (Phenoxymethyl) -benzoic acid
sc-265311	2- (Phenoxymethyl) benzoic acid
GTR19251852-01	3- (Phenoxymethyl) benzoic acid
sc-349696	4-Phenoxymethyl-benzoic acid hydrazide
sc-336082	4- (4-Iodo-phenoxymethyl) -benzoic acid
PC1014156-01	2-fluoro-5- (phenoxymethyl) benzoic acid
sc-322246	3- (4-Bromo-phenoxymethyl) -benzoic acid
sc-322162	3- (2-Chloro-phenoxymethyl) -benzoic acid