2-bromo-6-hydroxybenzaldehyde

• ChemBase ID: 66974
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: C(=O)c1c(cccc1O)Br
• Canonical SMILES: O=Cc1c(O)cccc1Br
• InChI: InChI=1S/C7H5BrO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H
• InChIKey: LQTXMBDCLHZDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-hydroxybenzaldehyde
• IUPAC Traditional name: 2-bromo-6-hydroxybenzaldehyde
• Synonyms: 3-Bromo-2-formylphenol; 6-Bromosalicylaldehyde; 2-Bromo-6-hydroxybenzaldehyde

Database IDs

• CAS Number: 22532-61-2
• MDL Number: MFCD09966142
• PubChem SID: 162032710
• PubChem CID: 11954768

CALCULATED PROPERTIES

• Acid pKa: 7.8174543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7988653
• LogD (pH = 7.4): 2.6615355
• Log P: 2.8009355
• Molar Refractivity: 42.2457 cm^3
• Polarizability: 15.755388 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%