9-oxatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-dione

• ChemBase ID: 123409
• Molecular Formular: C14H8O3
• Molecular Mass: 224.21152
• Monoisotopic Mass: 224.04734412
• SMILES: o1c(=O)c2c(c3c(c1=O)cccc3)cccc2
• Canonical SMILES: O=c1oc(=O)c2c(c3c1cccc3)cccc2
• InChI: InChI=1S/C14H8O3/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13/h1-8H
• InChIKey: RTSGJTANVBJFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-dione
• IUPAC Traditional name: dibenz c,e oxepin-5,7-dione
• Synonyms: dibenzo[c,e]oxepine-5,7-dione; Diphenic anhydride; 2,2'-Biphenyldicarboxylic anhydride; 联苯酸酐; 联苯二甲酸酐

Database IDs

• CAS Number: 6050-13-1
• EC Number: 227-950-0
• MDL Number: MFCD00004993
• Beilstein Number: 171255
• PubChem SID: 162217762; 24848922
• PubChem CID: 72794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.069809
• LogD (pH = 7.4): 3.069809
• Log P: 3.069809
• Molar Refractivity: 62.5012 cm^3
• Polarizability: 25.022575 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-228°C; 225-227 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C14H8O3

DETAILS

Sigma Aldrich - 148903

Packaging
10 g in glass bottle