3,5-dibromo-2-methoxybenzamide

• ChemBase ID: 57957
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: c1c(cc(c(c1C(=O)N)OC)Br)Br
• Canonical SMILES: COc1c(Br)cc(cc1C(=O)N)Br
• InChI: InChI=1S/C8H7Br2NO2/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H2,11,12)
• InChIKey: QXBSMIREDHYMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-methoxybenzamide
• IUPAC Traditional name: 3,5-dibromo-2-methoxybenzamide
• Synonyms: 3,5-Dibromo-2-methoxybenzamide

Database IDs

• MDL Number: MFCD13187461
• PubChem SID: 162062720
• PubChem CID: 28665425

CALCULATED PROPERTIES

• Acid pKa: 13.0492115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.20372
• LogD (pH = 7.4): 2.203721
• Log P: 2.20372
• Molar Refractivity: 56.8452 cm^3
• Polarizability: 21.730083 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false