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

• ChemBase ID: 91805
• Molecular Formular: C12H5NO5
• Molecular Mass: 243.1718
• Monoisotopic Mass: 243.01677227
• SMILES: O=C1c2cccc3c2c(ccc3[N+](=O)[O-])C(=O)O1
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1cccc3C(=O)OC2=O
• InChI: InChI=1S/C12H5NO5/c14-11-7-3-1-2-6-9(13(16)17)5-4-8(10(6)7)12(15)18-11/h1-5H
• InChIKey: LKOZHLXUWUBRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 8-nitro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 8-nitro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 4-Nitro-1,8-naphthalic anhydride; 4-Nitronaphthalene-1,8-dicarboxylic anhydride; 4-Nitro-1,8-naphthalic anhydride; 4-硝基-1,8-萘二甲酸酐; 4-硝基-1,8-萘二酸酐

Database IDs

• CAS Number: 6642-29-1; 34087-02-0
• EC Number: 229-659-4
• MDL Number: MFCD00013446
• Beilstein Number: 237909
• PubChem SID: 24859437; 24886578; 162078503
• PubChem CID: 81150

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: 23.485056 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-229 °C(lit.); 249-253°C

Safety Information

• Storage Warning: Irritant
• 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: ≥95% (HPLC); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C12H5NO5

DETAILS

Sigma Aldrich - 324345

Packaging
5, 25 g in glass bottle