1-nitronaphthalene

• ChemBase ID: 78452
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: [N+](=O)(c1cccc2ccccc12)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cccc2
• InChI: InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• InChIKey: RJKGJBPXVHTNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitronaphthalene
• IUPAC Traditional name: nitrol
• Synonyms: 1-Nitronaphthalene; alpha-Nitronaphthalene; 1-Nitronaphthalene; 1-硝基萘

Database IDs

• CAS Number: 86-57-7
• EC Number: 201-684-5
• MDL Number: MFCD00003913
• Beilstein Number: 1867714
• Merck Index: 146614
• PubChem SID: 162043219; 24846612; 24886577; 24892217
• PubChem CID: 6849

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: 48.8287 cm^3
• Polarizability: 19.706821 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57 °C(lit.); 55-59°C; 56-58 °C; 56-58°C
• Boiling Point: 303-305°C; 303-305°C; 304 °C(lit.)
• Flash Point: 164 °C; 164°C; 164°C(327°F); 327.2 °F
• Density: 1.223; 1.223 g/mL at 25 °C(lit.); 1.33

Safety Information

• Storage Warning: Flammable/Toxic
• RTECS: QJ9720000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 2538; UN2538
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3; III
• Risk Statements: 11-25-51/53
• Safety Statements: 16-45-60-61; 20-36-45-57
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301; H300-H228-H411-H401
• GHS Precautionary statements: P210-P241-P301+P310-P321-P405-P501A; P210-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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: ≥98.0% (GC); 98%; 99%
• Grade: BCR® certified Reference Material; purum
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 103594

Packaging
100 g in glass bottle

Sigma Aldrich - BCR306

Legal Information
BCR is a registered trademark of European Commission