4-bromo-3-chloro-2-methylaniline

• ChemBase ID: 52975
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: Nc1c(c(c(cc1)Br)Cl)C
• Canonical SMILES: Nc1ccc(c(c1C)Cl)Br
• InChI: InChI=1S/C7H7BrClN/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,10H2,1H3
• InChIKey: IAWSZYHMEPZGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chloro-2-methylaniline
• IUPAC Traditional name: 4-bromo-3-chloro-2-methylaniline
• Synonyms: 4-Bromo-3-chloro-2-methylaniline; 6-Amino-3-bromo-2-chlorotoluene; 4-Bromo-3-chloro-2-methylaniline 96%

Database IDs

• CAS Number: 627531-47-9
• MDL Number: MFCD07369999
• PubChem SID: 162057738
• PubChem CID: 7171911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0291588
• LogD (pH = 7.4): 3.0305212
• Log P: 3.0305386
• Molar Refractivity: 48.2272 cm^3
• Polarizability: 17.989017 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%