2-(aminomethyl)-4-bromophenol

• ChemBase ID: 240641
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: c1(c(ccc(c1)Br)O)CN
• Canonical SMILES: NCc1cc(Br)ccc1O
• InChI: InChI=1S/C7H8BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H,4,9H2
• InChIKey: HGJUESRQRPWOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58349-96-5
• MDL Number: MFCD02129722
• PubChem SID: 164296551
• PubChem CID: 224010

CALCULATED PROPERTIES

• Acid pKa: 7.8816404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.27939
• LogD (pH = 7.4): 0.06008244
• Log P: 0.6049836
• Molar Refractivity: 44.1351 cm^3
• Polarizability: 17.10702 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%; 95+%; 98%