5-fluoro-2-nitrophenol

• ChemBase ID: 7241
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: O=[N+]([O-])c1c(O)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
• InChIKey: QQURWFRNETXFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitrophenol
• IUPAC Traditional name: 5-fluoro-2-nitrophenol
• Synonyms: 2-Nitro-5-Fluorophenol; 5-Fluoro-2-nitrophenol; 4-Fluoro-2-hydroxynitrobenzene; 5-Fluoro-2-nitrophenol 99%; 5-Fluoro-2-nitrophenol; 5-氟-2-硝基苯酚

Database IDs

• CAS Number: 446-36-6; 112204-58-7
• EC Number: 207-168-6
• MDL Number: MFCD00007107
• Beilstein Number: 1870311
• PubChem SID: 24870760; 24853963; 160970548
• PubChem CID: 9937

CALCULATED PROPERTIES

• Acid pKa: 5.6263766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.513202
• LogD (pH = 7.4): 0.17508571
• Log P: 1.7523667
• Molar Refractivity: 34.5758 cm^3
• Polarizability: 12.690181 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 30-36°C; 30-37°C; 34-37 °C; 34-37 °C(lit.); 35-37°C
• Boiling Point: 260°C; 260°C
• Flash Point: 195.8 °F; 91 °C; 91°C; 91°C(195°F)

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: FC6H3(NO2)OH

DETAILS

Sigma Aldrich - 233242

Packaging
25, 100 g in glass bottle