2-bromo-1-N,1-N-dimethylbenzene-1,4-diamine

• ChemBase ID: 290305
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: Nc1ccc(N(C)C)c(Br)c1
• Canonical SMILES: Nc1ccc(c(c1)Br)N(C)C
• InChI: InChI=1S/C8H11BrN2/c1-11(2)8-4-3-6(10)5-7(8)9/h3-5H,10H2,1-2H3
• InChIKey: FHBHPSOVOJJEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-N,1-N-dimethylbenzene-1,4-diamine
• IUPAC Traditional name: 2-bromo-1-N,1-N-dimethylbenzene-1,4-diamine
• Synonyms: 2-Bromo-N1,N1-dimethylbenzene-1,4-diamine

Database IDs

• CAS Number: 860444-64-0
• PubChem SID: 180675836
• PubChem CID: 11959047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8464816
• LogD (pH = 7.4): 2.0184112
• Log P: 2.0211163
• Molar Refractivity: 52.8098 cm^3
• Polarizability: 19.066374 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%