4-(aminomethyl)-2-bromophenol hydrobromide

• ChemBase ID: 240332
• Molecular Formular: C7H9Br2NO
• Molecular Mass: 282.96046
• Monoisotopic Mass: 280.90508791
• SMILES: c1(c(ccc(c1)CN)O)Br.Br
• Canonical SMILES: NCc1ccc(c(c1)Br)O.Br
• InChI: InChI=1S/C7H8BrNO.BrH/c8-6-3-5(4-9)1-2-7(6)10;/h1-3,10H,4,9H2;1H
• InChIKey: QTRALVRIQONTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-bromophenol hydrobromide
• IUPAC Traditional name: 4-(aminomethyl)-2-bromophenol hydrobromide
• Synonyms: 4-(aminomethyl)-2-bromophenol hydrobromide

Database IDs

• MDL Number: MFCD22392117
• PubChem SID: 164296242
• PubChem CID: 67237150

CALCULATED PROPERTIES

• Acid pKa: 7.90211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2539526
• LogD (pH = 7.4): 0.13097589
• Log P: 0.6269189
• Molar Refractivity: 44.1351 cm^3
• Polarizability: 17.113955 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%