4-bromo-2,3-dimethylaniline

• ChemBase ID: 56082
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: Cc1c(ccc(c1C)Br)N
• Canonical SMILES: Nc1ccc(c(c1C)C)Br
• InChI: InChI=1S/C8H10BrN/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,10H2,1-2H3
• InChIKey: YOBPAGXZBSWOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dimethylaniline
• IUPAC Traditional name: 4-bromo-2,3-dimethylaniline
• Synonyms: (4-Bromo-2,3-dimethylphenyl)amine

Database IDs

• CAS Number: 22364-25-6
• MDL Number: MFCD08689504
• PubChem SID: 162060845
• PubChem CID: 23436909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.926797
• LogD (pH = 7.4): 2.9397476
• Log P: 2.9399152
• Molar Refractivity: 48.4636 cm^3
• Polarizability: 17.752623 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