1-(3-bromo-5-chloro-2-methoxyphenyl)ethan-1-amine

• ChemBase ID: 279567
• Molecular Formular: C9H11BrClNO
• Molecular Mass: 264.54674
• Monoisotopic Mass: 262.97125366
• SMILES: c1(c(c(cc(c1)Cl)Br)OC)C(N)C
• Canonical SMILES: COc1c(Br)cc(cc1C(N)C)Cl
• InChI: InChI=1S/C9H11BrClNO/c1-5(12)7-3-6(11)4-8(10)9(7)13-2/h3-5H,12H2,1-2H3
• InChIKey: XABWPUBZANXIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-chloro-2-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3-bromo-5-chloro-2-methoxyphenyl)ethanamine
• Synonyms: 1-(3-bromo-5-chloro-2-methoxyphenyl)ethanamine

Database IDs

• MDL Number: MFCD08444537
• PubChem SID: 164335477
• PubChem CID: 16228025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17048399
• LogD (pH = 7.4): 1.1521953
• Log P: 2.7307153
• Molar Refractivity: 57.841 cm^3
• Polarizability: 22.764277 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%