6-nitrochrysene

• ChemBase ID: 156160
• Molecular Formular: C18H11NO2
• Molecular Mass: 273.28544
• Monoisotopic Mass: 273.0789786
• SMILES: c1ccc2c(c1)ccc1c2cc(c2c1cccc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1
• InChI: InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H
• InChIKey: UAWLTQJFZUYROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitrochrysene
• IUPAC Traditional name: 6-nitrochrysene
• Synonyms: 6-Nitrochrysene; 6-硝基联苯

Database IDs

• CAS Number: 7496-02-8
• MDL Number: MFCD00021179
• Beilstein Number: 2134652
• PubChem SID: 162250298; 24892220
• PubChem CID: 24121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8816605
• LogD (pH = 7.4): 4.8816605
• Log P: 4.8816605
• Molar Refractivity: 82.7333 cm^3
• Polarizability: 34.94627 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• RTECS: GC1930000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-20/21/22
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H350
• GHS Precautionary statements: P201-P280-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
• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C18H11NO2

DETAILS

Sigma Aldrich - BCR309

Legal Information
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