5-bromo-2-(propan-2-yloxy)aniline

• ChemBase ID: 240343
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(cc(cc1)Br)N)OC(C)C
• Canonical SMILES: CC(Oc1ccc(cc1N)Br)C
• InChI: InChI=1S/C9H12BrNO/c1-6(2)12-9-4-3-7(10)5-8(9)11/h3-6H,11H2,1-2H3
• InChIKey: ZLBJGAIDWQCWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: 5-bromo-2-isopropoxyaniline
• Synonyms: 5-bromo-2-(propan-2-yloxy)aniline

Database IDs

• MDL Number: MFCD11132974
• PubChem SID: 164296253
• PubChem CID: 28401805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5232587
• LogD (pH = 7.4): 2.5287142
• Log P: 2.5287843
• Molar Refractivity: 54.0118 cm^3
• Polarizability: 20.453112 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.096

Product Information

• Purity: 95%