3- (4-Cyanophenoxy) benzoic acid

CAT: 0926-NMA54993-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-NMA54993-01Size:250 mg

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CAS Number

313549-93-8

MDL Number

MFCD00447014

Smiles

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

Molecular Formula

C14H9NO3

Molecular Weight

239.23 g/mol

Controlled

Chemical Information

3-(4-Cyanophenoxy)benzoic acid

CAS Number	313549-93-8
PubChem CID	785217
IUPAC Name	3-(4-cyanophenoxy)benzoic acid
Molecular Formula	C14H9NO3
Molecular Weight	239.23
XLogP	3.6
Topological Polar Surface Area	70.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	338

SMILES

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

InChI

InChI=1S/C14H9NO3/c15-9-10-4-6-12(7-5-10)18-13-3-1-2-11(8-13)14(16)17/h1-8H,(H,16,17)

InChIKey

AZKSUIJUHZJOKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 313549-93-8

CID: 785217

Formula: C14H9NO3

MW: 239.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	239.23
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	239.058243149
Monoisotopic Mass	239.058243149
Topological Polar Surface Area	70.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	338
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
GBC80367-01	3-Chloro-4- (2-cyanophenoxy) benzoic acid
QCC36861-01	3- (4-Chloro-2-cyanophenoxy) benzoic acid
TDA18882-01	3- (3-Chloro-2-cyanophenoxy) benzoic acid
JIA46107-01	2- (2-Cyanophenoxy) benzoic acid
BAA87882	(4-Cyanophenoxy) acetic acid
BAA87958	(3-Cyanophenoxy) acetic acid
TEA61836-01	2- (4-Cyanophenoxy) propanoic acid
CTC85775-01	2- (3-Bromo-4-cyanophenoxy) acetic acid
RQB53666-01	2- (3-Cyanophenoxy) propanoic acid
NRB97284-01	5- (3-Cyanophenoxy) pentanoic acid

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