phenyl 3,5-dibromo-2-hydroxybenzoate

• ChemBase ID: 74236
• Molecular Formular: C13H8Br2O3
• Molecular Mass: 372.00882
• Monoisotopic Mass: 369.88401812
• SMILES: Oc1c(cc(cc1Br)Br)C(=O)Oc1ccccc1
• Canonical SMILES: Brc1cc(Br)c(c(c1)C(=O)Oc1ccccc1)O
• InChI: InChI=1S/C13H8Br2O3/c14-8-6-10(12(16)11(15)7-8)13(17)18-9-4-2-1-3-5-9/h1-7,16H
• InChIKey: BATZALKOFHDVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 3,5-dibromo-2-hydroxybenzoate
• IUPAC Traditional name: phenyl 3,5-dibromo-2-hydroxybenzoate
• Synonyms: Phenyl 3,5-dibromo-2-hydroxybenzoate

Database IDs

• MDL Number: MFCD00444607
• PubChem SID: 162039155
• PubChem CID: 2737128

CALCULATED PROPERTIES

• Acid pKa: 7.8974075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.516901
• LogD (pH = 7.4): 5.399923
• Log P: 5.518621
• Molar Refractivity: 75.0874 cm^3
• Polarizability: 28.903584 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Irritant