4-bromo-2-fluoro-6-nitrophenol

• ChemBase ID: 94210
• Molecular Formular: C6H3BrFNO3
• Molecular Mass: 235.9953232
• Monoisotopic Mass: 234.92803318
• SMILES: Oc1c(cc(cc1[N+](=O)[O-])Br)F
• Canonical SMILES: Brc1cc(F)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3BrFNO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
• InChIKey: ACQVEWFMUBXEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-6-nitrophenol
• IUPAC Traditional name: 4-bromo-2-fluoro-6-nitrophenol
• Synonyms: 4-Bromo-2-fluoro-6-nitrophenol; 5-Bromo-3-fluoro-2-hydroxynitrobenzene; 5-Bromo-1-fluoro-2-hydroxy-3-nitrobenzene; 4-Bromo-2-fluoro-6-nitrophenol 97%; 4-BroMo-2-fluoro-6-nitrophenol; 4-溴-2-氟-6-硝基苯酚

Database IDs

• CAS Number: 320-76-3
• MDL Number: MFCD00013372
• PubChem SID: 24859321; 162080865
• PubChem CID: 688116

CALCULATED PROPERTIES

• Acid pKa: 5.382437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.163759
• LogD (pH = 7.4): 0.83834106
• Log P: 2.5211194
• Molar Refractivity: 42.1986 cm^3
• Polarizability: 15.845599 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.); 63-65°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• 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: 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: BrC6H2(F)(NO2)OH

DETAILS

Sigma Aldrich - 322504

Packaging
1, 5 g in glass bottle