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2- (4-Cyanophenoxy) propanoic acid

CAT: 0127-OR1060977-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1060977-01Size:100 mg
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CAS Number
118618-36-3
MDL Number
MFCD06655179
Purity
98%
Smiles
CC(OC1=CC=C(C#N)C=C1)C(O)=O

Chemical Information

2-(4-Cyanophenoxy)propanoic acid
CAS Number118618-36-3
PubChem CID3781309
IUPAC Name2-(4-cyanophenoxy)propanoic acid
Molecular FormulaC10H9NO3
Molecular Weight191.18
XLogP1.4
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity247
SMILES
CC(C(=O)O)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C10H9NO3/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)
InChIKey
KXNITAHHTSHYPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Cyanophenoxy)propanoic acid
CAS: 118618-36-3
CID: 3781309
Formula: C10H9NO3
MW: 191.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.18
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass191.058243149
Monoisotopic Mass191.058243149
Topological Polar Surface Area70.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity247
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-339869A2- (4-cyanophenoxy) propanoic acid
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