2,4-dibromo-3,6-dichloroaniline

• ChemBase ID: 84698
• Molecular Formular: C6H3Br2Cl2N
• Molecular Mass: 319.80872
• Monoisotopic Mass: 316.80092846
• SMILES: Brc1c(c(cc(c1Cl)Br)Cl)N
• Canonical SMILES: Clc1cc(Br)c(c(c1N)Br)Cl
• InChI: InChI=1S/C6H3Br2Cl2N/c7-2-1-3(9)6(11)4(8)5(2)10/h1H,11H2
• InChIKey: YFDOOBMHAJTEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-3,6-dichloroaniline
• IUPAC Traditional name: 2,4-dibromo-3,6-dichloroaniline
• Synonyms: 4,6-DIBROMO-2,5-DICHLOROANILINE; 2,4-dibromo-3,6-dichloroaniline

Database IDs

• CAS Number: 27761-65-5
• MDL Number: MFCD00025156
• PubChem SID: 162071814
• PubChem CID: 262511

CALCULATED PROPERTIES

• Acid pKa: 17.545174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.889907
• LogD (pH = 7.4): 3.8899143
• Log P: 3.8899145
• Molar Refractivity: 55.6136 cm^3
• Polarizability: 21.4127 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224258

MP Biomedicals Rare Chemical collection