5-(2-bromoacetyl)-2-hydroxybenzaldehyde

• ChemBase ID: 291705
• Molecular Formular: C9H7BrO3
• Molecular Mass: 243.05408
• Monoisotopic Mass: 241.95785608
• SMILES: O=Cc1cc(C(=O)CBr)ccc1O
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C=O)O
• InChI: InChI=1S/C9H7BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,5,12H,4H2
• InChIKey: LPSGRBXPXIPMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoacetyl)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-(2-bromoacetyl)-2-hydroxybenzaldehyde
• Synonyms: 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 115787-50-3
• MDL Number: MFCD09833486
• PubChem SID: 180677236
• PubChem CID: 10944618

CALCULATED PROPERTIES

• Acid pKa: 6.657234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2836854
• LogD (pH = 7.4): 1.5169686
• Log P: 2.3126695
• Molar Refractivity: 52.7624 cm^3
• Polarizability: 19.434666 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%