2-nitronaphthalene

• ChemBase ID: 65904
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1ccc2c(c1)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
• InChIKey: ZJYJZEAJZXVAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitronaphthalene
• IUPAC Traditional name: 2-nitronaphthalene
• Synonyms: 2-Nitronaphthalene; 2-Nitronaphthalene; 2-硝基萘

Database IDs

• CAS Number: 581-89-5
• EC Number: 209-474-5
• MDL Number: MFCD00004055
• Beilstein Number: 2046354
• PubChem SID: 24892218; 162031643
• PubChem CID: 11392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9027069
• LogD (pH = 7.4): 2.9027069
• Log P: 2.9027069
• Molar Refractivity: 49.8329 cm^3
• Polarizability: 19.701628 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-73 °C

Safety Information

• Storage Warning: IRRITANT
• RTECS: QJ9760000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 2538
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 45-11-51/53
• Safety Statements: 53-45-61
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H350-H411
• GHS Precautionary statements: P201-P210-P273-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2538 4.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - BCR307

Legal Information
BCR is a registered trademark of European Commission