4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 123346
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C1(=O)OC(=O)C2C1C1C=CC2C1
• Canonical SMILES: O=C1OC(=O)C2C1C1C=CC2C1
• InChI: InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2
• InChIKey: KNDQHSIWLOJIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: carbic anhydride
• Synonyms: (3aR,4S,7R,7aS)-3a,4,7,7a-tetrahydro-4,7-methanoisobenzofuran-1,3-dione; 3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione; exo-cis-Himic anhydride; cis-exo-Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid anhydride; cis-5-Norbornene-exo-2,3-dicarboxylic anhydride; 顺式-5-降冰片烯-exo-2,3-二羧酸酐

Database IDs

• CAS Number: 2746-19-2; 826-62-0
• EC Number: 220-384-5
• MDL Number: MFCD00630580; MFCD00151106
• PubChem SID: 162217699
• PubChem CID: 13223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.550895
• LogD (pH = 7.4): 0.550895
• Log P: 0.550895
• Molar Refractivity: 40.691 cm^3
• Polarizability: 15.774375 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 41-42/43
• Safety Statements: 2-22-24-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS08
• GHS Hazard statements: H334-H317-H318
• GHS Precautionary statements: P285-P261-P305+P351+P338-P302+P352-P321-P501A

Product Information

• Purity: 95%; 95+%