8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

• ChemBase ID: 139657
• Molecular Formular: C18H8O4
• Molecular Mass: 288.25372
• Monoisotopic Mass: 288.04225874
• SMILES: c1ccc2c(c1)c1ccc3c4c1c(o2)ccc4c(=O)oc3=O
• Canonical SMILES: O=c1oc(=O)c2c3c1ccc1c3c(cc2)oc2c1cccc2
• InChI: InChI=1S/C18H8O4/c19-17-11-6-5-10-9-3-1-2-4-13(9)21-14-8-7-12(18(20)22-17)15(11)16(10)14/h1-8H
• InChIKey: CMDRTRYVGCWWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,14-dioxapentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
• IUPAC Traditional name: 8,14-dioxapentacyclo[10.6.2.0^2,^7.0^9,^1^9.0^1^6,^2^0]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
• Synonyms: Benzoxanthene anhydride; Benzo[k,l]xanthene-3,4-dicarboxylic anhydride; 苯并占吨酸酐; 苯并[k,l]占吨-3,4-二羧酸酐

Database IDs

• CAS Number: 36310-05-1
• MDL Number: MFCD00410179
• PubChem SID: 162233905
• PubChem CID: 11231535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.586327
• LogD (pH = 7.4): 3.586327
• Log P: 3.586327
• Molar Refractivity: 79.1342 cm^3
• Polarizability: 32.561047 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C18H8O4

DETAILS

Sigma Aldrich - 631418

Packaging
500 mg in glass bottle