5-bromo-2-ethoxyaniline

• ChemBase ID: 20580
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(cc(ccc1OCC)Br)N
• Canonical SMILES: CCOc1ccc(cc1N)Br
• InChI: InChI=1S/C8H10BrNO/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5H,2,10H2,1H3
• InChIKey: VVSSUPLMPJIGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686988
• PubChem SID: 160983887
• PubChem CID: 12423928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1070106
• LogD (pH = 7.4): 2.1121433
• Log P: 2.112209
• Molar Refractivity: 49.593 cm^3
• Polarizability: 18.637762 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 2.787

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%