2-bromo-4-hydroxybenzaldehyde

• ChemBase ID: 290084
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: Oc1cc(Br)c(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1Br)O
• InChI: InChI=1S/C7H5BrO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H
• InChIKey: OCBOCCOUCDGNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2-bromo-4-hydroxybenzaldehyde
• Synonyms: 2-Bromo-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 22532-60-1
• PubChem SID: 180675615
• PubChem CID: 11084866

CALCULATED PROPERTIES

• Acid pKa: 6.733878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1264763
• LogD (pH = 7.4): 1.4136331
• Log P: 2.1509354
• Molar Refractivity: 42.2457 cm^3
• Polarizability: 15.753163 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%