2-[4-(2-methylprop-1-en-1-yl)phenyl]propanoic acid

• ChemBase ID: 174191
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c1cc(ccc1C=C(C)C)C(C)C(=O)O
• Canonical SMILES: CC(=Cc1ccc(cc1)C(C(=O)O)C)C
• InChI: InChI=1S/C13H16O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-8,10H,1-3H3,(H,14,15)
• InChIKey: WYUJTWQSJJRVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylprop-1-en-1-yl)phenyl]propanoic acid
• IUPAC Traditional name: 2-[4-(2-methylprop-1-en-1-yl)phenyl]propanoic acid
• Synonyms: 2-{[4-(2-Methyl-1-propenyl)phenyl]}propionic Acid; 2-[4-(2-Methylpropenyl)phenyl]propionic Acid

Database IDs

• CAS Number: 75625-99-9
• PubChem SID: 164230101
• PubChem CID: 156356

CALCULATED PROPERTIES

• Acid pKa: 4.7080855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.664551
• LogD (pH = 7.4): 0.8868245
• Log P: 3.5206788
• Molar Refractivity: 61.5819 cm^3
• Polarizability: 23.561115 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 49-53°C

Safety Information

• Storage Condition: Refrigerator