4-phenyl-1H,3H-naphtho[2,3-c]furan-1,3-dione

• ChemBase ID: 158658
• Molecular Formular: C18H10O3
• Molecular Mass: 274.2702
• Monoisotopic Mass: 274.06299418
• SMILES: c1ccc(cc1)c1c2ccccc2cc2c1C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)c2c1cc1ccccc1c2c1ccccc1
• InChI: InChI=1S/C18H10O3/c19-17-14-10-12-8-4-5-9-13(12)15(16(14)18(20)21-17)11-6-2-1-3-7-11/h1-10H
• InChIKey: LZQGZQKISQRHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1H,3H-naphtho[2,3-c]furan-1,3-dione
• IUPAC Traditional name: 4-phenylnaphtho[2,3-c]furan-1,3-dione
• Synonyms: 1-Phenyl-2,3-naphthalenedicarboxylic anhydride

Database IDs

• CAS Number: 1985-37-1
• MDL Number: MFCD00030121
• PubChem SID: 24869105; 162252794
• PubChem CID: 226666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0592856
• LogD (pH = 7.4): 4.0592856
• Log P: 4.0592856
• Molar Refractivity: 78.9514 cm^3
• Polarizability: 32.605732 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-262 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 98%
• Empirical Formula (Hill Notation): C18H10O3

DETAILS

Sigma Aldrich - 456047

Packaging
5 g in glass bottle