4-(3-methyloxetan-3-yl)benzoic acid

• ChemBase ID: 797856
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(C(=O)O)ccc(cc1)C1(COC1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1(C)COC1
• InChI: InChI=1S/C11H12O3/c1-11(6-14-7-11)9-4-2-8(3-5-9)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: BLUZXLDFYTYRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyloxetan-3-yl)benzoic acid
• IUPAC Traditional name: 4-(3-methyloxetan-3-yl)benzoic acid
• Synonyms: 4-(3-Methyl-oxetan-3-yl)-benzoic acid

CALCULATED PROPERTIES

• Acid pKa: 4.115781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37735537
• LogD (pH = 7.4): -1.3129064
• Log P: 1.7760463
• Molar Refractivity: 52.0194 cm^3
• Polarizability: 19.912323 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%