7-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 57869
• Molecular Formular: C12H5NO5
• Molecular Mass: 243.1718
• Monoisotopic Mass: 243.01677227
• SMILES: c1ccc2c3c1cc(cc3C(=O)OC2=O)[N+](=O)[O-]
• Canonical SMILES: O=C1OC(=O)c2c3c1cc(cc3ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
• InChIKey: FLFLZYYDLIKGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 11-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 7-nitro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 7-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 11-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 7-nitro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 5-Nitro-1H,3H-benzo[de]isochromene-1,3-dione; 3-Nitro-1,8-naphthalic anhydride; 3-Nitronaphthalene-1,8-dicarboxylic anhydride; 3-Nitro-1,8-naphthalic anhydride; 3-硝基萘-1,8-二羧酸酐; 3-硝基-1,8-萘二甲酸酐

Database IDs

• CAS Number: 3027-38-1
• MDL Number: MFCD00006926
• Beilstein Number: 23762
• PubChem SID: 24897537; 162062632
• PubChem CID: 18194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3520446
• LogD (pH = 7.4): 2.3520446
• Log P: 2.3520446
• Molar Refractivity: 61.1399 cm^3
• Polarizability: 23.479755 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-249 °C (dec.)(lit.); 249-253°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: QK5370000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

• Grade: technical grade
• Empirical Formula (Hill Notation): C12H5NO5

DETAILS

MP Biomedicals - 05216358

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N19001

Packaging
5, 25 g in glass bottle