4-bromo-5-chloro-2-methylaniline

• ChemBase ID: 18433
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: Nc1c(cc(c(c1)Cl)Br)C
• Canonical SMILES: Nc1cc(Cl)c(cc1C)Br
• InChI: InChI=1S/C7H7BrClN/c1-4-2-5(8)6(9)3-7(4)10/h2-3H,10H2,1H3
• InChIKey: VMYZAFFWRFOHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-chloro-2-methylaniline
• IUPAC Traditional name: 4-bromo-5-chloro-2-methylaniline
• Synonyms: 4-Bromo-5-chloro-2-methylaniline

Database IDs

• CAS Number: 30273-47-3
• MDL Number: MFCD07782182
• PubChem SID: 160981740
• PubChem CID: 7172026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0294933
• LogD (pH = 7.4): 3.0305254
• Log P: 3.0305386
• Molar Refractivity: 48.2272 cm^3
• Polarizability: 17.986542 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: 98%