1,8-dinitronaphthalene

• ChemBase ID: 59390
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: c1ccc2c(c1[N+](=O)[O-])c(ccc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H
• InChIKey: AVCSMMMOCOTIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dinitronaphthalene
• IUPAC Traditional name: 1,8-dinitronaphthalene
• Synonyms: 1,8-Dinitronaphthalene

Database IDs

• CAS Number: 602-38-0
• EC Number: 210-016-1
• MDL Number: MFCD00003918
• PubChem SID: 162064153
• PubChem CID: 11764

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: 55.1492 cm^3
• Polarizability: 21.584902 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172°C
• Hydrophobicity(logP): 2.802

Safety Information

• Storage Warning: IRRITANT
• RTECS: QJ4552000
• TSCA Listed: false

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05213245

MP Biomedicals Rare Chemical collection