3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 85591
• Molecular Formular: C12H6O3
• Molecular Mass: 198.17424
• Monoisotopic Mass: 198.03169405
• SMILES: O1C(=O)c2c3c(cccc3ccc2)C1=O
• Canonical SMILES: O=C1OC(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H
• InChIKey: GRSMWKLPSNHDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 1,8-naphthalic anhydride
• Synonyms: benzo[de]isochromene-1,3-dione; Naphthalene-1,8-dicarboxylic anhydride; 1,8-NAPHTHALIC ANHYDRIDE; 1,8-Naphthalic anhydride; 1,8-Naphthalic anhydride; Naphtho[1,8,8a-c,d]pyran-1,3-dione; 1H,3H-Benzo[de]isochromene-1,3-dione; 萘并[1,8,8 A - C ， D ]吡喃-1,3-二酮; 1,8-萘二甲酸酐

Database IDs

• CAS Number: 81-84-5
• EC Number: 201-380-2
• MDL Number: MFCD00006925
• Beilstein Number: 153190
• PubChem SID: 162072707; 24886009; 24897503
• PubChem CID: 6693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4120605
• LogD (pH = 7.4): 2.4120605
• Log P: 2.4120605
• Molar Refractivity: 53.8152 cm^3
• Polarizability: 21.57356 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-269 °C(lit.); 267-273°C; 269-273°C; 276°C
• Boiling Point: 422°C
• Flash Point: 272 °C; 272°C; 521.6 °F

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: QK5350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H313
• 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: ≥98.0% (T); 97%
• Grade: purum
• Impurities: ≤1% naphthoic acid
• Empirical Formula (Hill Notation): C12H6O3

DETAILS

MP Biomedicals - 05216803

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N1607

Packaging
100, 500 g in glass bottle