5-bromo-2-hydroxy-3-methylbenzaldehyde

• ChemBase ID: 246153
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1(c(c(cc(c1)Br)C)O)C=O
• Canonical SMILES: O=Cc1cc(Br)cc(c1O)C
• InChI: InChI=1S/C8H7BrO2/c1-5-2-7(9)3-6(4-10)8(5)11/h2-4,11H,1H3
• InChIKey: PZGFSVYPDAQKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-3-methylbenzaldehyde
• IUPAC Traditional name: 5-bromo-2-hydroxy-3-methylbenzaldehyde
• Synonyms: 5-bromo-2-hydroxy-3-methylbenzaldehyde

Database IDs

• MDL Number: MFCD01040324
• PubChem SID: 164302063
• PubChem CID: 2757016

CALCULATED PROPERTIES

• Acid pKa: 8.343313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3137386
• LogD (pH = 7.4): 3.2678342
• Log P: 3.3143568
• Molar Refractivity: 47.2869 cm^3
• Polarizability: 17.48479 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.266

Product Information

• Purity: 95%