4-bromo-2-chloro-N-methylaniline

• ChemBase ID: 262412
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: c1(cc(ccc1NC)Br)Cl
• Canonical SMILES: CNc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H7BrClN/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
• InChIKey: KUCFYEZROWEIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-N-methylaniline
• IUPAC Traditional name: 4-bromo-2-chloro-N-methylaniline
• Synonyms: 4-bromo-2-chloro-N-methylaniline

Database IDs

• MDL Number: MFCD09745401
• PubChem SID: 164318322
• PubChem CID: 21161559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8156855
• LogD (pH = 7.4): 2.8187816
• Log P: 2.8188212
• Molar Refractivity: 48.6794 cm^3
• Polarizability: 18.046963 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.625

Product Information

• Purity: 95%