2-(2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 278884
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(C(C1)C(=O)O)(c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1(C)CC1C(=O)O
• InChI: InChI=1S/C12H14O3/c1-12(7-9(12)11(13)14)8-5-3-4-6-10(8)15-2/h3-6,9H,7H2,1-2H3,(H,13,14)
• InChIKey: PDMBEGHTKKCRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
• Synonyms: 2-(2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16744651
• PubChem SID: 164334794
• PubChem CID: 54595025

CALCULATED PROPERTIES

• Acid pKa: 4.259124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8567513
• LogD (pH = 7.4): -0.8727209
• Log P: 2.1196494
• Molar Refractivity: 55.6248 cm^3
• Polarizability: 21.839128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.386

Product Information

• Purity: 95%