8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

• ChemBase ID: 151978
• Molecular Formular: C13H8O3
• Molecular Mass: 212.20082
• Monoisotopic Mass: 212.04734412
• SMILES: c1ccc2c(c1)c1cccc(c1o2)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C13H8O3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)
• InChIKey: BSMAWCXKHJSJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
• Synonyms: Dibenzofuran-4-carboxylic acid; Dibenzofuran-4-carboxylic acid; 二苯并呋喃-4-羧酸

Database IDs

• CAS Number: 2786/5/2; 2786-05-2
• MDL Number: MFCD00092335
• PubChem SID: 24880056; 162246124
• PubChem CID: 302872

CALCULATED PROPERTIES

• Acid pKa: 4.292314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5770892
• LogD (pH = 7.4): -0.1597462
• Log P: 2.80883
• Molar Refractivity: 58.483 cm^3
• Polarizability: 24.58469 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H8O3

DETAILS

Sigma Aldrich - 562831

Packaging
1 g in glass bottle