2-bromo-4-fluorophenol

• ChemBase ID: 94211
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: Oc1c(cc(cc1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)Br)O
• InChI: InChI=1S/C6H4BrFO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
• InChIKey: MEYRABVEYCFHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluorophenol
• IUPAC Traditional name: 2-bromo-4-fluorophenol
• Synonyms: 2-Bromo-4-fluorophenol; 2-Bromo-4-fluorophenol; 2-Bromo-4-fluorophenol 97%; 2-溴-4-氟苯酚

Database IDs

• CAS Number: 496-69-5
• MDL Number: MFCD00010614
• Beilstein Number: 2355593
• PubChem SID: 162080866; 24858254
• PubChem CID: 605472

CALCULATED PROPERTIES

• Acid pKa: 7.858087
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5792477
• LogD (pH = 7.4): 2.4523628
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.6713295 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C; 42-46°C; 43-45 °C(lit.)
• Boiling Point: 123-125°C/50mm; 130-131°C/50mm; 89 °C/1 mmHg(lit.)
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.717
• Refractive Index: 1.554

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 302465

Packaging
1, 5 g in glass bottle