4-bromo-2-fluorophenol

• ChemBase ID: 6915
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: Oc1ccc(cc1F)Br
• Canonical SMILES: Brc1ccc(c(c1)F)O
• InChI: InChI=1S/C6H4BrFO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: RYVOZMPTISNBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorophenol
• IUPAC Traditional name: 4-bromo-2-fluorophenol
• Synonyms: 4-Bromo-2-fluorophenol; 4-Bromo-2-fluorophenol; 4-Bromo-2-fluorophenol 98%; 4-溴-2-氟苯酚

Database IDs

• CAS Number: 2105-94-4
• MDL Number: MFCD00011722
• Beilstein Number: 1861281
• PubChem SID: 24859004; 160970222
• PubChem CID: 2724981

CALCULATED PROPERTIES

• Acid pKa: 8.001947
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5797803
• LogD (pH = 7.4): 2.4850302
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.665111 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125°C/50mm; 79 °C/7 mmHg(lit.); 82-83°C/10mm; 82-83°C/10mm
• Flash Point: 210.2 °F; 98°C; 98°C(208°F); 99 °C
• Density: 1.744; 1.744 g/mL at 25 °C(lit.)
• Refractive Index: 1.566; 1.5660; n20/D 1.566(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 97+%; 98%
• Linear Formula: BrC6H3(F)OH

DETAILS

Sigma Aldrich - 316296

Packaging
5, 25 g in glass bottle