3-(oxolan-3-yl)benzoic acid

• ChemBase ID: 244148
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(c1cc(C2COCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)C1COCC1
• InChI: InChI=1S/C11H12O3/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-3,6,10H,4-5,7H2,(H,12,13)
• InChIKey: BFDFXYGXUTXWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)benzoic acid
• IUPAC Traditional name: 3-(oxolan-3-yl)benzoic acid
• Synonyms: 3-(oxolan-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD22741203
• PubChem SID: 164300058
• PubChem CID: 71757426

CALCULATED PROPERTIES

• Acid pKa: 4.0554247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23035948
• LogD (pH = 7.4): -1.4397153
• Log P: 1.6867067
• Molar Refractivity: 52.3763 cm^3
• Polarizability: 19.914331 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.827

Product Information

• Purity: 95%