1,8-dinitro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 148174
• Molecular Formular: C14H6N2O6
• Molecular Mass: 298.20724
• Monoisotopic Mass: 298.02258592
• SMILES: c1cc2c(c(c1)[N+](=O)[O-])C(=O)c1c(cccc1[N+](=O)[O-])C2=O
• Canonical SMILES: O=C1c2cccc(c2C(=O)c2c1cccc2[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22/h1-6H
• InChIKey: MBIJFIUDKPXMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dinitro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,8-dinitroanthracene-9,10-dione
• Synonyms: 1,8-Dinitroanthraquinone; 1,8-二硝基蒽醌

Database IDs

• CAS Number: 129-39-5
• EC Number: 204-943-0
• MDL Number: MFCD00604817
• PubChem SID: 162242351; 24878154
• PubChem CID: 67210

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7986743
• LogD (pH = 7.4): 2.7986743
• Log P: 2.7986743
• Molar Refractivity: 75.8004 cm^3
• Polarizability: 27.171839 Å^3
• Polar Surface Area: 125.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 318-322 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H6N2O6

DETAILS

Sigma Aldrich - 536350

Packaging
25 g in glass bottle