4-bromo-2,5-dimethylaniline

• ChemBase ID: 56084
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: Cc1c(cc(c(c1)Br)C)N
• Canonical SMILES: Cc1cc(Br)c(cc1N)C
• InChI: InChI=1S/C8H10BrN/c1-5-4-8(10)6(2)3-7(5)9/h3-4H,10H2,1-2H3
• InChIKey: CXPJJDQQLXEYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethylaniline
• IUPAC Traditional name: 4-bromo-2,5-dimethylaniline
• Synonyms: (4-Bromo-2,5-dimethylphenyl)amine; 4-Bromo-2,5-dimethylaniline 96%

Database IDs

• CAS Number: 30273-40-6
• MDL Number: MFCD07780642
• PubChem SID: 162060847
• PubChem CID: 8167130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9273608
• LogD (pH = 7.4): 2.939755
• Log P: 2.9399152
• Molar Refractivity: 48.4636 cm^3
• Polarizability: 17.752405 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false