5-bromo-3-ethyl-2-hydroxybenzaldehyde

• ChemBase ID: 162890
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(c(cc(cc1CC)Br)C=O)O
• Canonical SMILES: CCc1cc(Br)cc(c1O)C=O
• InChI: InChI=1S/C9H9BrO2/c1-2-6-3-8(10)4-7(5-11)9(6)12/h3-5,12H,2H2,1H3
• InChIKey: OUNXRNHPGAETOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-ethyl-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-bromo-3-ethyl-2-hydroxybenzaldehyde
• Synonyms: 5-Bromo-3-ethyl-2-hydroxybenzaldehyde; 5-Bromo-3-ethylsalicylaldehyde

Database IDs

• CAS Number: 57704-12-8
• PubChem SID: 162257025
• PubChem CID: 12238191

CALCULATED PROPERTIES

• Acid pKa: 8.282898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7582152
• LogD (pH = 7.4): 3.7058773
• Log P: 3.7589254
• Molar Refractivity: 51.8879 cm^3
• Polarizability: 19.289978 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether
• Apperance: Yellow Solid