2,7-dinitronaphthalene

• ChemBase ID: 152854
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: c1cc(cc2c1ccc(c2)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H
• InChIKey: AFDWAIQLYHEUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dinitronaphthalene
• IUPAC Traditional name: 2,7-dinitronaphthalene
• Synonyms: 2,7-Dinitronaphthalene; 2,7-二硝基甲酚

Database IDs

• CAS Number: 24824-27-9
• EC Number: 246-480-7
• MDL Number: MFCD00042707
• Beilstein Number: 2214687
• PubChem SID: 162246997; 24866376
• PubChem CID: 90620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.842691
• LogD (pH = 7.4): 2.842691
• Log P: 2.842691
• Molar Refractivity: 57.1576 cm^3
• Polarizability: 21.574802 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-233 °C

Safety Information

• RTECS: QJ4552500
• German water hazard class: 3
• Risk Statements: 52/53
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C10H6N2O4

DETAILS

Sigma Aldrich - 42140

Packaging
1, 5 g in glass bottle