2-bromo-5-chloro-4-methylaniline

• ChemBase ID: 90138
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: Nc1cc(c(cc1Br)C)Cl
• Canonical SMILES: Clc1cc(N)c(cc1C)Br
• InChI: InChI=1S/C7H7BrClN/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,10H2,1H3
• InChIKey: ULCBEYQOSOVMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102170-52-5
• PubChem SID: 162076993
• PubChem CID: 3334656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.02957
• LogD (pH = 7.4): 3.0305264
• Log P: 3.0305386
• Molar Refractivity: 48.2272 cm^3
• Polarizability: 17.97731 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant