4-fluoro-2-nitrophenol

• ChemBase ID: 7242
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: O=[N+]([O-])c1c(O)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4FNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
• InChIKey: ZHRLVDHMIJDWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-nitrophenol
• IUPAC Traditional name: phenol,2-nitro,4-fluoro
• Synonyms: 2-nitro-4-fluorophenol; 4-Fluoro-2-nitrophenol; 5-Fluoro-2-hydroxynitrobenzene; 4-Fluoro-2-nitrophenol 99%; 4-Fluoro-2-nitrophenol; 2-硝基-4-氟苯酚; 4-氟-2-硝基苯酚

Database IDs

• CAS Number: 394-33-2
• MDL Number: MFCD00042528
• Beilstein Number: 1950412
• PubChem SID: 24861290; 160970549
• PubChem CID: 136236

CALCULATED PROPERTIES

• Acid pKa: 6.366268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6974932
• LogD (pH = 7.4): 0.72025895
• Log P: 1.7523667
• Molar Refractivity: 34.5758 cm^3
• Polarizability: 12.690687 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76°C; 73-77°C; 75-77 °C(lit.); 75-77°C
• Hydrophobicity(logP): 2.101

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; 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: 95%; 97%; 98%; 98+%; 99%
• Linear Formula: FC6H3(NO2)OH

DETAILS

Sigma Aldrich - 345059

Packaging
5, 25 g in glass bottle