2-(2,4-difluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 100427
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: OC(=O)C1CC1c1ccc(cc1F)F
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1F)F
• InChI: InChI=1S/C10H8F2O2/c11-5-1-2-6(9(12)3-5)7-4-8(7)10(13)14/h1-3,7-8H,4H2,(H,13,14)
• InChIKey: RPXLAIOPAHDAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2,4-difluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-Carboxycycloprop-1-yl)-2,4-difluorobenzene; 2-(2,4-Difluorophenyl)cyclopropane-1-carboxylic acid; 2-(2,4-Difluorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068249
• PubChem SID: 162086539
• PubChem CID: 43810276

CALCULATED PROPERTIES

• Acid pKa: 3.4930112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26428488
• LogD (pH = 7.4): -1.1147833
• Log P: 2.2626774
• Molar Refractivity: 45.1193 cm^3
• Polarizability: 16.989622 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.234

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%