4-bromo-2-(propan-2-yl)aniline

• ChemBase ID: 244256
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(c(ccc(c1)Br)N)C(C)C
• Canonical SMILES: Brc1ccc(c(c1)C(C)C)N
• InChI: InChI=1S/C9H12BrN/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,11H2,1-2H3
• InChIKey: PDLOJYJGXWKSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(propan-2-yl)aniline
• IUPAC Traditional name: 4-bromo-2-isopropylaniline
• Synonyms: 4-bromo-2-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD11845955
• PubChem SID: 164300166
• PubChem CID: 22271937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1518648
• LogD (pH = 7.4): 3.1580029
• Log P: 3.1580815
• Molar Refractivity: 52.572 cm^3
• Polarizability: 19.643448 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%