1-(3,5-dichlorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 800531
• Molecular Formular: C11H10Cl2O2
• Molecular Mass: 245.1019
• Monoisotopic Mass: 244.00578492
• SMILES: C1(CCC1)(C(=O)O)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(=O)C1(CCC1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C11H10Cl2O2/c12-8-4-7(5-9(13)6-8)11(10(14)15)2-1-3-11/h4-6H,1-3H2,(H,14,15)
• InChIKey: BITFWQFPCMJDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichlorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dichlorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3,5-DICHLOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.581816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9860321
• LogD (pH = 7.4): 0.5496279
• Log P: 3.8989267
• Molar Refractivity: 58.8495 cm^3
• Polarizability: 23.126175 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%