1-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 268427
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(CC1)(C(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1(CC1)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-2-15-10-5-3-9(4-6-10)12(7-8-12)11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: QKVQTZMPPVPNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11188914
• PubChem SID: 164324337
• PubChem CID: 13563642

CALCULATED PROPERTIES

• Acid pKa: 4.1341767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.064238
• LogD (pH = 7.4): -0.63173914
• Log P: 2.4454055
• Molar Refractivity: 55.8507 cm^3
• Polarizability: 21.837461 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.206

Product Information

• Purity: 95%