2-fluoro-1-methoxy-4-nitrobenzene

• ChemBase ID: 7531
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: O=[N+]([O-])c1cc(F)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
• InChIKey: XGMVTXUXZUPGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-methoxy-4-nitrobenzene
• IUPAC Traditional name: 2-fluoro-1-methoxy-4-nitrobenzene
• Synonyms: 2-Fluoro-4-nitroanisole; 2-Fluoro-4-nitroanisole; 3-Fluoro-4-methoxynitrobenzene; 2-Fluoro-4-nitroanisole 98%; 2-氟-4-硝基苯甲醚; 2-氟-4-硝基茴香醚

Database IDs

• CAS Number: 455-93-6
• MDL Number: MFCD00061095
• PubChem SID: 24860263; 160970838
• PubChem CID: 223104

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: 39.0581 cm^3
• Polarizability: 14.550009 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C; 103-105 °C(lit.); 103-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37/39; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: FC6H3(NO2)OCH3

DETAILS

Sigma Aldrich - 334863

Packaging
1, 5 g in glass bottle