1,5-dinitro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 150084
• Molecular Formular: C14H6N2O6
• Molecular Mass: 298.20724
• Monoisotopic Mass: 298.02258592
• SMILES: c1cc2c(c(c1)[N+](=O)[O-])C(=O)c1cccc(c1C2=O)[N+](=O)[O-]
• Canonical SMILES: O=C1c2cccc(c2C(=O)c2c1c(ccc2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H
• InChIKey: XVMVHWDCRFNPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dinitro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,5-dinitroanthracene-9,10-dione
• Synonyms: 1,5-Dinitroanthraquinone; 1,5-Dinitroanthracene-9,10-dione; 1,5-二硝基蒽醌

Database IDs

• CAS Number: 82-35-9
• EC Number: 201-414-6
• MDL Number: MFCD00185867
• PubChem SID: 24879214; 162244246
• PubChem CID: 6705

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: 73.792 cm^3
• Polarizability: 27.17182 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• RTECS: CB6950000
• German water hazard class: 2
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C14H6N2O6

DETAILS

Sigma Aldrich - 551309

Packaging
25 g in glass bottle