2-cyclobutoxybenzoic acid

• ChemBase ID: 276803
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(C(=O)O)c(OC2CCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OC1CCC1
• InChI: InChI=1S/C11H12O3/c12-11(13)9-6-1-2-7-10(9)14-8-4-3-5-8/h1-2,6-8H,3-5H2,(H,12,13)
• InChIKey: XCFXPZJDGPQGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutoxybenzoic acid
• IUPAC Traditional name: 2-cyclobutoxybenzoic acid
• Synonyms: 2-cyclobutoxybenzoic acid

Database IDs

• MDL Number: MFCD16692375
• PubChem SID: 164332713
• PubChem CID: 54594353

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7131593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5971973
• LogD (pH = 7.4): -0.9168332
• Log P: 2.3832908
• Molar Refractivity: 51.5896 cm^3
• Polarizability: 19.978813 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%