1-methoxy-4-nitronaphthalene

• ChemBase ID: 149755
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: COc1ccc(c2c1cccc2)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3
• InChIKey: YFJKGPRYPHFGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-nitronaphthalene
• IUPAC Traditional name: 1-methoxy-4-nitronaphthalene
• Synonyms: 1-Methoxy-4-nitronaphthalene; 1-甲氧基-4-硝基萘

Database IDs

• CAS Number: 4900-63-4
• EC Number: 225-528-0
• MDL Number: MFCD00003926
• PubChem SID: 162243917; 24896695
• PubChem CID: 78613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7450354
• LogD (pH = 7.4): 2.7450354
• Log P: 2.7450354
• Molar Refractivity: 56.2961 cm^3
• Polarizability: 22.212673 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85 °C(lit.)

Safety Information

• 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: 99%
• Linear Formula: CH3OC10H6NO2

DETAILS

Sigma Aldrich - M18000

Packaging
1, 5 g in glass bottle