2-iodo-3-nitronaphthalene

• ChemBase ID: 16020
• Molecular Formular: C10H6INO2
• Molecular Mass: 299.06461
• Monoisotopic Mass: 298.94432644
• SMILES: c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])I
• Canonical SMILES: [O-][N+](=O)c1cc2ccccc2cc1I
• InChI: InChI=1S/C10H6INO2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12(13)14/h1-6H
• InChIKey: POLBDBRAOAFURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-nitronaphthalene
• IUPAC Traditional name: 2-iodo-3-nitronaphthalene
• Synonyms: 2-Iodo-3-nitronaphthalene

Database IDs

• CAS Number: 102153-71-9
• MDL Number: MFCD06656539
• PubChem SID: 160979327
• PubChem CID: 26188783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8316512
• LogD (pH = 7.4): 3.8316512
• Log P: 3.8316512
• Molar Refractivity: 63.1954 cm^3
• Polarizability: 24.781689 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%