3-bromo-5-hydroxybenzaldehyde

• ChemBase ID: 810308
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: c1(cc(cc(c1)O)Br)C=O
• Canonical SMILES: O=Cc1cc(O)cc(c1)Br
• InChI: InChI=1S/C7H5BrO2/c8-6-1-5(4-9)2-7(10)3-6/h1-4,10H
• InChIKey: XVFGERBEZKEGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-hydroxybenzaldehyde
• IUPAC Traditional name: 5-bromo-3-hydroxybenzaldehyde
• Synonyms: 3-BROMO-5-HYDROXYBENZALDEHYDE

Database IDs

• CAS Number: 199177-26-9

CALCULATED PROPERTIES

• Acid pKa: 8.28743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1502323
• LogD (pH = 7.4): 2.0983927
• Log P: 2.1509354
• Molar Refractivity: 42.2457 cm^3
• Polarizability: 15.75126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%