4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

• ChemBase ID: 119938
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c12c(oc3c1cccc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C13H10O2/c1-14-9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8H,1H3
• InChIKey: XSIBNFRLWPYZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 2-methoxydibenzo[b,d]furan; 2-Methoxydibenzofuran; 2-甲氧基二苯并呋喃

Database IDs

• CAS Number: 20357-70-4
• MDL Number: MFCD00012313
• PubChem SID: 162108035
• PubChem CID: 88507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9935758
• LogD (pH = 7.4): 2.9935758
• Log P: 2.9935758
• Molar Refractivity: 57.69 cm^3
• Polarizability: 24.853592 Å^3
• Polar Surface Area: 22.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C13H10O2