(5-bromo-1-benzofuran-2-yl)methanamine

• ChemBase ID: 77275
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: o1c(cc2cc(ccc12)Br)CN
• Canonical SMILES: NCc1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrNO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5,11H2
• InChIKey: UOODONZLFBRQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1-benzofuran-2-yl)methanamine
• IUPAC Traditional name: (5-bromo-1-benzofuran-2-yl)methanamine
• Synonyms: 2-(Aminomethyl)-5-bromobenzofuran 97%; (5-bromobenzo[b]furan-2-yl)methylamine

Database IDs

• CAS Number: 165736-51-6
• MDL Number: MFCD06658983
• PubChem SID: 162042148
• PubChem CID: 2795538

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4457239
• LogD (pH = 7.4): 1.2482227
• Log P: 1.9468914
• Molar Refractivity: 50.8728 cm^3
• Polarizability: 20.775887 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38.5-40.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%