5-bromo-2-methoxyaniline hydrochloride

• ChemBase ID: 797022
• Molecular Formular: C7H9BrClNO
• Molecular Mass: 238.50946
• Monoisotopic Mass: 236.95560359
• SMILES: Cl.Nc1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1N)Br.Cl
• InChI: InChI=1S/C7H8BrNO.ClH/c1-10-7-3-2-5(8)4-6(7)9;/h2-4H,9H2,1H3;1H
• InChIKey: SUNKHSMCARHIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxyaniline hydrochloride
• IUPAC Traditional name: 5-bromo-2-methoxyaniline hydrochloride
• Synonyms: 5-BroMo-2-Methoxyaniline hydrochloride

Database IDs

• CAS Number: 1072945-54-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7505873
• LogD (pH = 7.4): 1.7553403
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.827456 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%