4-bromo-2-methoxy-6-methylaniline hydrobromide

• ChemBase ID: 260290
• Molecular Formular: C8H11Br2NO
• Molecular Mass: 296.98704
• Monoisotopic Mass: 294.92073798
• SMILES: c1(c(c(cc(c1)Br)C)N)OC.Br
• Canonical SMILES: COc1cc(Br)cc(c1N)C.Br
• InChI: InChI=1S/C8H10BrNO.BrH/c1-5-3-6(9)4-7(11-2)8(5)10;/h3-4H,10H2,1-2H3;1H
• InChIKey: DTNOLXONFSKXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxy-6-methylaniline hydrobromide
• IUPAC Traditional name: 4-bromo-2-methoxy-6-methylaniline hydrobromide
• Synonyms: 4-bromo-2-methoxy-6-methylaniline hydrobromide

Database IDs

• MDL Number: MFCD12197359
• PubChem SID: 164316200
• PubChem CID: 45791539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2615347
• LogD (pH = 7.4): 2.2687302
• Log P: 2.2688227
• Molar Refractivity: 49.8856 cm^3
• Polarizability: 18.567743 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%