4-fluoro-1-methoxy-2-nitrobenzene

• ChemBase ID: 97069
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: O(c1c(cc(cc1)F)[N+](=O)[O-])C
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H6FNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
• InChIKey: FWLPYISRFBKEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-methoxy-2-nitrobenzene
• IUPAC Traditional name: 4-fluoro-1-methoxy-2-nitrobenzene
• Synonyms: 4-Fluoro-2-nitroanisole; 4-Fluoro-2-nitroanisole 98%; 4-fluoro-1-methoxy-2-nitrobenzene; 4-氟-2-硝基苯甲醚

Database IDs

• CAS Number: 445-83-0
• MDL Number: MFCD00013375
• PubChem SID: 162083693; 24859465
• PubChem CID: 565656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8982607
• LogD (pH = 7.4): 1.8982607
• Log P: 1.8982607
• Molar Refractivity: 40.0623 cm^3
• Polarizability: 14.552831 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.); 62-64°C; 63 - 64°C
• Hydrophobicity(logP): 2.016

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 98%
• Linear Formula: FC6H3(NO2)OCH3

DETAILS

Sigma Aldrich - 324760

Packaging
5, 25 g in glass bottle