1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 284639
• Molecular Formular: C11H10Cl2O2
• Molecular Mass: 245.1019
• Monoisotopic Mass: 244.00578492
• SMILES: C1(c2cc(c(cc2)Cl)Cl)(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H10Cl2O2/c12-8-3-2-7(6-9(8)13)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
• InChIKey: LKLDQXZDZVETAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09907635
• PubChem SID: 180670170
• PubChem CID: 13083381

CALCULATED PROPERTIES

• Acid pKa: 3.578034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9823856
• LogD (pH = 7.4): 0.5483475
• Log P: 3.8989267
• Molar Refractivity: 58.8495 cm^3
• Polarizability: 23.15275 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%