2-bromo-4,5-difluorophenol

• ChemBase ID: 6569
• Molecular Formular: C6H3BrF2O
• Molecular Mass: 208.9882264
• Monoisotopic Mass: 207.93353316
• SMILES: c1(c(cc(c(c1)O)Br)F)F
• Canonical SMILES: Brc1cc(F)c(cc1O)F
• InChI: InChI=1S/C6H3BrF2O/c7-3-1-4(8)5(9)2-6(3)10/h1-2,10H
• InChIKey: FCYZOOHWUOEAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-difluorophenol
• IUPAC Traditional name: 2-bromo-4,5-difluorophenol
• Synonyms: 2-Bromo-4,5-difluorophenol; 2-Bromo-4,5-difluorophenol; 2-Bromo-4,5-difluorophenol 97%; 2-溴-4,5-二氟苯酚

Database IDs

• CAS Number: 166281-37-4
• EC Number: 000-000-0
• MDL Number: MFCD00070751
• Beilstein Number: 8355005
• PubChem SID: 24862789; 160969876
• PubChem CID: 2736288

CALCULATED PROPERTIES

• Acid pKa: 6.995136
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.710267
• LogD (pH = 7.4): 2.182764
• Log P: 2.723837
• Molar Refractivity: 36.0945 cm^3
• Polarizability: 13.612215 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 177.8 °F; 81 °C; 81°C
• Density: 1.829; 1.829 g/mL at 25 °C(lit.)
• Refractive Index: 1.532; 1.5320; n20/D 1.531(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: BrC6H2(F)2OH

DETAILS

Sigma Aldrich - 369071

Packaging
1, 5 g in glass bottle