5-bromo-2-propoxyaniline

• ChemBase ID: 20575
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(cc(ccc1OCCC)Br)N
• Canonical SMILES: CCCOc1ccc(cc1N)Br
• InChI: InChI=1S/C9H12BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5,11H2,1H3
• InChIKey: YCNZOMMQQZMBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-propoxyaniline
• IUPAC Traditional name: 5-bromo-2-propoxyaniline
• Synonyms: 5-Bromo-2-propoxyaniline

Database IDs

• MDL Number: MFCD08687066
• PubChem SID: 160983882
• PubChem CID: 26190379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6290202
• LogD (pH = 7.4): 2.6346593
• Log P: 2.6347315
• Molar Refractivity: 54.117 cm^3
• Polarizability: 20.453243 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false