(4-Cyanophenoxy) acetic acid

CAT: 0127-OR962557-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR962557-01Size:250 mg

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CAS Number

1878-82-6

MDL Number

MFCD01250758

Purity

98%

Smiles

OC(=O)COc1ccc(cc1)C#N

Chemical Information

2-(4-Cyanophenoxy)acetic acid

CAS Number	1878-82-6
PubChem CID	736097
IUPAC Name	2-(4-cyanophenoxy)acetic acid
Molecular Formula	C9H7NO3
Molecular Weight	177.16
XLogP	0.9
Topological Polar Surface Area	70.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	222

SMILES

C1=CC(=CC=C1C#N)OCC(=O)O

InChI

InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)

InChIKey

BJGOCBAHPWALBX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1878-82-6

CID: 736097

Formula: C9H7NO3

MW: 177.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	177.16
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	177.042593085
Monoisotopic Mass	177.042593085
Topological Polar Surface Area	70.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	222
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
OR952746	(3-Cyanophenoxy) acetic acid
OR951075-01	(2-Cyanophenoxy) acetic acid
OR2269	4- (4-Cyanophenoxy) benzoic acid
OR951012-01	3- (4-Cyanophenoxy) propionic acid
OR96984	3- (4-Cyanophenoxy) benzoic acid
OR1060977-01	2- (4-Cyanophenoxy) propanoic acid
PC1020083-01	4- (4-Cyanophenoxy) -3- (trifluoromethyl) benzoic acid
OR480687-01	2 (4-Cyanophenoxy) -2-methylpropanoic acid
OR1098814	(4- (4-Cyanophenoxy) -2-methylphenyl) boronic acid
PC1002636-01	2- (4-Bromo-3- (3-chloro-5-cyanophenoxy) -2-fluorophenyl) acetic acid

Catalog	Name
BAA87882	(4-Cyanophenoxy) acetic acid
BAA87958	(3-Cyanophenoxy) acetic acid
417325-01	(2-Cyanophenoxy) acetic acid
CTC85775-01	2- (3-Bromo-4-cyanophenoxy) acetic acid
GAA57495-01	2- (2-Cyanophenoxy) acetic acid
BMB27012-01	2- (2-Chloro-4-cyanophenoxy) acetic acid
sc-339655A	2- (3-cyanophenoxy) acetic acid
APC23321-01	2- (3-Bromo-2-cyanophenoxy) acetic acid
MCA89337-01	(4-Azidophenyl) acetic acid
431987-01	(4-Cyanophenyl) acetic acid