4-cyclobutoxybenzoic acid

• ChemBase ID: 284982
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1ccc(OC2CCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OC1CCC1
• InChI: InChI=1S/C11H12O3/c12-11(13)8-4-6-10(7-5-8)14-9-2-1-3-9/h4-7,9H,1-3H2,(H,12,13)
• InChIKey: SBJGJSIFGXOICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutoxybenzoic acid
• IUPAC Traditional name: 4-cyclobutoxybenzoic acid
• Synonyms: 4-cyclobutoxybenzoic acid

Database IDs

• MDL Number: MFCD16692374
• PubChem SID: 180670513
• PubChem CID: 21452881

CALCULATED PROPERTIES

• Acid pKa: 4.358296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2131019
• LogD (pH = 7.4): -0.53650516
• Log P: 2.3832908
• Molar Refractivity: 51.5896 cm^3
• Polarizability: 19.976099 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%