2,3-difluoro-6-nitrophenol

• ChemBase ID: 9014
• Molecular Formular: C6H3F2NO3
• Molecular Mass: 175.0897264
• Monoisotopic Mass: 175.0080994
• SMILES: c1(c(c(c(cc1)F)F)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1O)F)F
• InChI: InChI=1S/C6H3F2NO3/c7-3-1-2-4(9(11)12)6(10)5(3)8/h1-2,10H
• InChIKey: KEGOHDCHURMFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-6-nitrophenol
• IUPAC Traditional name: 2,3-difluoro-6-nitrophenol
• Synonyms: 3,4-Difluoro-2-hydroxynitrobenzene; 2,3-Difluoro-6-nitrophenol 97%; 2,3-Difluoro-6-nitrophenol; 2,3-Difluoro-6-nitrophenol; 2,3-二氟-6-硝基苯酚

Database IDs

• CAS Number: 82419-26-9
• EC Number: 000-000-0
• MDL Number: MFCD00042255
• Beilstein Number: 4410368
• PubChem SID: 24860959; 160972321
• PubChem CID: 2733745

CALCULATED PROPERTIES

• Acid pKa: 4.9526744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2575694
• LogD (pH = 7.4): 0.09052432
• Log P: 1.8950685
• Molar Refractivity: 34.7922 cm^3
• Polarizability: 12.595664 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62 °C(lit.); 60-62°C; 60-62°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• 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: 97%; 98%
• Linear Formula: F2C6H2(NO2)OH

DETAILS

Sigma Aldrich - 341533

Packaging
5 g in glass bottle