1,8-dihydroxy-4,5-dinitro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 149242
• Molecular Formular: C14H6N2O8
• Molecular Mass: 330.20604
• Monoisotopic Mass: 330.01241516
• SMILES: c1cc(c2c(c1[N+](=O)[O-])C(=O)c1c(ccc(c1C2=O)O)[N+](=O)[O-])O
• Canonical SMILES: O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-]
• InChI: InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
• InChIKey: GJCHQJDEYFYWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dihydroxy-4,5-dinitro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
• Synonyms: 1,8-Dihydroxy-4,5-dinitroanthraquinone; 1,8-dihydroxy-4,5-dinitroanthraquinone; 1,8-二羟基-4,5-二硝基蒽醌

Database IDs

• CAS Number: 81-55-0
• EC Number: 201-360-3
• MDL Number: MFCD00019149
• PubChem SID: 162243410; 24874279
• PubChem CID: 3378440

CALCULATED PROPERTIES

• Acid pKa: 4.933651
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.6188967
• LogD (pH = 7.4): -0.05230139
• Log P: 3.4915438
• Molar Refractivity: 77.7538 cm^3
• Polarizability: 28.533266 Å^3
• Polar Surface Area: 160.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 °C (dec.)(lit.); 225°C dec.

Safety Information

• RTECS: CB6700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C14H6N2O8

DETAILS

Sigma Aldrich - 522546

Packaging
5 g in glass bottle