N,2-dibromo-N-[dibromo(phenylamino)methyl]aniline

• ChemBase ID: 112746
• Molecular Formular: C13H10Br4N2
• Molecular Mass: 513.8479
• Monoisotopic Mass: 509.75774633
• SMILES: BrN(c1ccccc1Br)C(Br)(Br)Nc1ccccc1
• Canonical SMILES: Brc1ccccc1N(C(Nc1ccccc1)(Br)Br)Br
• InChI: InChI=1S/C13H10Br4N2/c14-11-8-4-5-9-12(11)19(17)13(15,16)18-10-6-2-1-3-7-10/h1-9,18H
• InChIKey: RNZWMEVZTUNWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dibromo-N-[dibromo(phenylamino)methyl]aniline
• IUPAC Traditional name: N,2-dibromo-N-[dibromo(phenylamino)methyl]aniline
• Synonyms: TETRABROMO METHYLENEDIANILINE

Database IDs

• PubChem SID: 162106776
• PubChem CID: 25022193

CALCULATED PROPERTIES

• Acid pKa: 10.210726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0419207
• LogD (pH = 7.4): 7.041291
• Log P: 7.041929
• Molar Refractivity: 87.8061 cm^3
• Polarizability: 35.651016 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05225626

MP Biomedicals Rare Chemical collection