2-bromo-3-hydroxybenzaldehyde

• ChemBase ID: 69257
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: C(=O)c1c(c(ccc1)O)Br
• Canonical SMILES: O=Cc1cccc(c1Br)O
• InChI: InChI=1S/C7H5BrO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,10H
• InChIKey: OHXPHMPERMIICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 196081-71-7
• MDL Number: MFCD00092081
• PubChem SID: 162034984
• PubChem CID: 3714674

CALCULATED PROPERTIES

• Acid pKa: 7.5955067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.147489
• LogD (pH = 7.4): 1.9387584
• Log P: 2.1509354
• Molar Refractivity: 42.2457 cm^3
• Polarizability: 15.760402 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%