3-bromo-4-(propan-2-yloxy)aniline

• ChemBase ID: 292143
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: Nc1ccc(OC(C)C)c(Br)c1
• Canonical SMILES: CC(Oc1ccc(cc1Br)N)C
• InChI: InChI=1S/C9H12BrNO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,11H2,1-2H3
• InChIKey: ZGDPDQDFOMFHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(propan-2-yloxy)aniline
• IUPAC Traditional name: 3-bromo-4-isopropoxyaniline
• Synonyms: 3-Bromo-4-isopropoxyaniline

Database IDs

• CAS Number: 191602-43-4
• MDL Number: MFCD13193213
• PubChem SID: 180677674
• PubChem CID: 18782522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4984787
• LogD (pH = 7.4): 2.528389
• Log P: 2.5287843
• Molar Refractivity: 54.0118 cm^3
• Polarizability: 20.45838 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%