3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide

• ChemBase ID: 111433
• Molecular Formular: C13H8Br3NO2
• Molecular Mass: 449.92012
• Monoisotopic Mass: 446.8105145
• SMILES: Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br
• InChI: InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)
• InChIKey: KVSKGMLNBAPGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide
• IUPAC Traditional name: TBS
• Synonyms: 3,5,4'-TRIBROMOSALICYLANILIDE

Database IDs

• CAS Number: 87-10-5
• PubChem SID: 162097091
• PubChem CID: 14868

CALCULATED PROPERTIES

• Acid pKa: 6.1565485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.982114
• LogD (pH = 7.4): 3.8621168
• Log P: 5.0678234
• Molar Refractivity: 86.4408 cm^3
• Polarizability: 32.40133 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218°C

DETAILS

MP Biomedicals - 05219149

MP Biomedicals Rare Chemical collection