3-(1,3-dioxolan-2-yl)benzoic acid

• ChemBase ID: 243550
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(c1cc(C2OCCO2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)C1OCCO1
• InChI: InChI=1S/C10H10O4/c11-9(12)7-2-1-3-8(6-7)10-13-4-5-14-10/h1-3,6,10H,4-5H2,(H,11,12)
• InChIKey: CKOQSKSHQSFICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)benzoic acid
• Synonyms: 3-(1,3-dioxolan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD06209118
• PubChem SID: 164299460
• PubChem CID: 17755226

CALCULATED PROPERTIES

• Acid pKa: 3.988336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09329977
• LogD (pH = 7.4): -1.5517389
• Log P: 1.613983
• Molar Refractivity: 48.6934 cm^3
• Polarizability: 18.878866 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%