2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid

• ChemBase ID: 13489
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12c3c(oc1ccc(c2)OCC(=O)O)CCCC3
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c1CCCCc1o2
• InChI: InChI=1S/C14H14O4/c15-14(16)8-17-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h5-7H,1-4,8H2,(H,15,16)
• InChIKey: LVWKRTDDUIYWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid; 2-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid
• IUPAC Traditional name: {8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid; {8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-yloxy}acetic acid
• Synonyms: (6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)acetic acid; (6,7,8,9-Tetrahydro-dibenzofuran-2-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD03066368
• PubChem SID: 160976796
• PubChem CID: 2927343

CALCULATED PROPERTIES

• Acid pKa: 4.100524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2557858
• LogD (pH = 7.4): -0.42958084
• Log P: 2.6690292
• Molar Refractivity: 64.9606 cm^3
• Polarizability: 26.055067 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 3.482

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%