1-(2,4-dichlorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 802700
• Molecular Formular: C11H10Cl2O2
• Molecular Mass: 245.1019
• Monoisotopic Mass: 244.00578492
• SMILES: C1(CCC1)(C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1(CCC1)C(=O)O
• InChI: InChI=1S/C11H10Cl2O2/c12-7-2-3-8(9(13)6-7)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
• InChIKey: WTPHLOSEZLUICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(2,4-DICHLOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 151157-50-5

CALCULATED PROPERTIES

• Acid pKa: 3.5807793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9850326
• LogD (pH = 7.4): 0.5492762
• Log P: 3.8989267
• Molar Refractivity: 58.8495 cm^3
• Polarizability: 23.129452 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%