2,6-dibromo-4-fluorophenol

• ChemBase ID: 100036
• Molecular Formular: C6H3Br2FO
• Molecular Mass: 269.8938232
• Monoisotopic Mass: 267.85346694
• SMILES: Oc1c(cc(cc1Br)F)Br
• Canonical SMILES: Fc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C6H3Br2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H
• InChIKey: RRAZCUUOWIDAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-fluorophenol
• IUPAC Traditional name: 2,6-dibromo-4-fluorophenol
• Synonyms: 2,6-Dibromo-4-fluorophenol 97%; 2,6-Dibromo-4-fluorophenol; 2,6-二溴-4-氟苯酚

Database IDs

• CAS Number: 344-20-7
• EC Number: 206-451-1
• MDL Number: MFCD00002317
• Beilstein Number: 1868033
• PubChem SID: 24855450; 162086486
• PubChem CID: 67654

CALCULATED PROPERTIES

• Acid pKa: 6.4965878
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3085177
• LogD (pH = 7.4): 2.42112
• Log P: 3.3498876
• Molar Refractivity: 43.5009 cm^3
• Polarizability: 16.875193 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 54-56°C; 55-57 °C(lit.)

Safety Information

• Storage Warning: 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: 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+%; 99%
• Linear Formula: Br2C6H2(F)OH

DETAILS

Sigma Aldrich - 260037

Packaging
5, 25 g in glass bottle