5-bromo-3-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 93471
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: O=Cc1c(c(cc(c1)Br)F)O
• Canonical SMILES: O=Cc1cc(Br)cc(c1O)F
• InChI: InChI=1S/C7H4BrFO2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
• InChIKey: YYCQXIWKIRQWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-bromo-3-fluoro-2-hydroxybenzaldehyde
• Synonyms: 5-Bromo-3-fluorosalicylaldehyde; 4-Bromo-2-fluoro-6-formylphenol; 5-Bromo-3-fluoro-2-hydroxybenzaldehyde; 5-Bromo-3-fluorosalicylaldehyde; 5-溴-3-氟水杨醛

Database IDs

• CAS Number: 251300-28-4
• MDL Number: MFCD03788530
• PubChem SID: 162080156; 24881450
• PubChem CID: 2779276

CALCULATED PROPERTIES

• Acid pKa: 6.99762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9301713
• LogD (pH = 7.4): 2.4064345
• Log P: 2.9436374
• Molar Refractivity: 42.4621 cm^3
• Polarizability: 15.645924 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.); 112-116°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H2(F)(OH)CHO

DETAILS

Sigma Aldrich - 593516

Packaging
1 g in glass bottle