1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 287709
• Molecular Formular: C11H8F2O4
• Molecular Mass: 242.1756264
• Monoisotopic Mass: 242.03906518
• SMILES: O=C(C1(c2ccc3OC(F)(F)Oc3c2)CC1)O
• Canonical SMILES: OC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: IELWGOUPQRHXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2,2-Difluorobenzo[1,3]dioxol-5-yl)-cyclopropanecarboxylic acid

Database IDs

• CAS Number: 862574-88-7
• MDL Number: MFCD13190001
• PubChem SID: 180673240
• PubChem CID: 44206103

CALCULATED PROPERTIES

• Acid pKa: 3.4505017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2230394
• LogD (pH = 7.4): -0.12733947
• Log P: 3.2622466
• Molar Refractivity: 48.4757 cm^3
• Polarizability: 19.692225 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%