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p-Ethylhydratropic Acid

CAT: 0572-TRC-E918820-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E918820-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3585-52-2
Synonyms
(2RS)-2-(4-Ethylphenyl)propanoic Acid; Ibuprofen Imp. N (EP); Ibuprofen Impurity N
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCc1ccc(cc1)C(C)C(=O)O
Molecular Formula
C11 H14 O2
Molecular Weight
178.23
InChI
InChI=1S/C11H14O2/c1-3-9-4-6-10(7-5-9)8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
Additionnal Information
IUPAC name: 2-(4-ethylphenyl)propanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-(4-Ethylphenyl)propionic acid
CAS Number3585-52-2
PubChem CID527816
IUPAC Name2-(4-ethylphenyl)propanoic acid
Molecular FormulaC11H14O2
Molecular Weight178.23
XLogP2.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity169
SMILES
CCC1=CC=C(C=C1)C(C)C(=O)O
InChI
InChI=1S/C11H14O2/c1-3-9-4-6-10(7-5-9)8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKey
VGMCZELQCNPMQV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Ethylphenyl)propionic acid
CAS: 3585-52-2
CID: 527816
Formula: C11H14O2
MW: 178.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.23
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass178.099379685
Monoisotopic Mass178.099379685
Topological Polar Surface Area37.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity169
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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