4-(aminomethyl)phenol hydrobromide

• ChemBase ID: 74321
• Molecular Formular: C7H10BrNO
• Molecular Mass: 204.0644
• Monoisotopic Mass: 202.99457595
• SMILES: Oc1ccc(cc1)CN.Br
• Canonical SMILES: NCc1ccc(cc1)O.Br
• InChI: InChI=1S/C7H9NO.BrH/c8-5-6-1-3-7(9)4-2-6;/h1-4,9H,5,8H2;1H
• InChIKey: ZJKNRZBDZNVNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)phenol hydrobromide
• IUPAC Traditional name: 4-(aminomethyl)phenol hydrobromide
• Synonyms: 4-(Aminomethyl)phenol hydrobromide; 4-HYDROXYBENZYLAMINE HYDROBROMIDE; 4-Hydroxybenzylamine hydrobromide; (4-Hydroxyphenyl)methylamine hydrobromide; 4-(Aminomethyl)phenol hydrobromide 98%

Database IDs

• CAS Number: 696-60-6; 90430-14-1
• MDL Number: MFCD02258769
• PubChem SID: 162039240
• PubChem CID: 2759293

CALCULATED PROPERTIES

• Acid pKa: 9.084825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1862464
• LogD (pH = 7.4): -1.2048606
• Log P: 0.08014379
• Molar Refractivity: 36.5123 cm^3
• Polarizability: 14.301436 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-203°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 98%