1,3-dinitronaphthalene

• ChemBase ID: 150947
• Molecular Formular: C10H6N2O4
• Molecular Mass: 218.16564
• Monoisotopic Mass: 218.03275668
• SMILES: c1ccc2c(c1)cc(cc2[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H
• InChIKey: ULALSFRIGPMWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dinitronaphthalene
• IUPAC Traditional name: naphthalene, 1,3-dinitro-
• Synonyms: 1,3-Dinitronaphthalene; 1,3-二硝基萘

Database IDs

• CAS Number: 606-37-1
• EC Number: 210-116-5
• MDL Number: MFCD00003915
• PubChem SID: 162245106; 24847821
• PubChem CID: 11818

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: 21.580645 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.)

Safety Information

• RTECS: QJ4550800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H6(NO2)2

DETAILS

Sigma Aldrich - 128066

Packaging
1 g in glass bottle