3-fluoro-4-nitrophenol

• ChemBase ID: 7536
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: c1(O)cc(F)c([N+](=O)[O-])cc1
• Canonical SMILES: Oc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
• InChIKey: CSSGKHVRDGATJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitrophenol
• IUPAC Traditional name: 3-fluoro-4-nitrophenol
• Synonyms: 3-Fluoro-4-nitrophenol; 3-Fluoro-4-nitrophenol; 2-Fluoro-4-hydroxynitrobenzene; 3-Fluoro-4-nitrophenol 99%; 3-Fluoro-4-nitrophenol 97%; 3-氟-4-硝基苯酚

Database IDs

• CAS Number: 394-41-2
• EC Number: 206-895-6
• MDL Number: MFCD00041251
• Beilstein Number: 2048033
• PubChem SID: 160970843; 24851092
• PubChem CID: 520948

CALCULATED PROPERTIES

• Acid pKa: 6.2575645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6830201
• LogD (pH = 7.4): 0.62509215
• Log P: 1.7523667
• Molar Refractivity: 34.5758 cm^3
• Polarizability: 12.688321 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C; 91-95°C; 93-95 °C(lit.); 93-95°C
• Hydrophobicity(logP): 1.725

Safety Information

• Storage Warning: Harmful/Irritant; Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H318-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: 95%; 97%; 98%; 99%
• Linear Formula: FC6H3(NO2)OH

DETAILS

Sigma Aldrich - 184128

Packaging
5 g in glass bottle