5-bromo-2,4-dimethylaniline

• ChemBase ID: 87302
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: Nc1c(cc(c(c1)Br)C)C
• Canonical SMILES: Cc1cc(C)c(cc1N)Br
• InChI: InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)4-7(5)9/h3-4H,10H2,1-2H3
• InChIKey: LRPYBWZQRJDXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethylaniline
• IUPAC Traditional name: 5-bromo-2,4-dimethylaniline
• Synonyms: 4-Amino-6-bromo-m-xylene; 5-Bromo-2,4-dimethylaniline

Database IDs

• CAS Number: 69383-60-4
• MDL Number: MFCD09038481
• PubChem SID: 162074412
• PubChem CID: 292968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9285603
• LogD (pH = 7.4): 2.9397705
• Log P: 2.9399152
• Molar Refractivity: 48.4636 cm^3
• Polarizability: 17.752026 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%