4-bromo-3,5-dimethylaniline

• ChemBase ID: 56083
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1(cc(c(c(c1)C)Br)C)N
• Canonical SMILES: Nc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C8H10BrN/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,10H2,1-2H3
• InChIKey: OGBPXDJLNYCSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethylaniline
• IUPAC Traditional name: 4-bromo-3,5-dimethylaniline
• Synonyms: (4-Bromo-3,5-dimethylphenyl)amine; 4-Bromo-3,5-dimethylaniline

Database IDs

• CAS Number: 59557-90-3
• MDL Number: MFCD07780648
• PubChem SID: 162060846
• PubChem CID: 12383117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9065218
• LogD (pH = 7.4): 2.9394784
• Log P: 2.9399152
• Molar Refractivity: 48.4636 cm^3
• Polarizability: 17.75396 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%