1-(2-bromophenyl)guanidine

• ChemBase ID: 117560
• Molecular Formular: C7H8BrN3
• Molecular Mass: 214.06252
• Monoisotopic Mass: 212.99015927
• SMILES: C(=N)(Nc1c(Br)cccc1)N
• Canonical SMILES: NC(=N)Nc1ccccc1Br
• InChI: InChI=1S/C7H8BrN3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4H,(H4,9,10,11)
• InChIKey: GXARZGKLZBBOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)guanidine
• IUPAC Traditional name: 1-(2-bromophenyl)guanidine
• Synonyms: N-(2-bromophenyl)guanidine

Database IDs

• CAS Number: 123375-81-5
• MDL Number: MFCD09996878
• PubChem SID: 162089771
• PubChem CID: 20434712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6959283
• LogD (pH = 7.4): -0.48242193
• Log P: 1.7159915
• Molar Refractivity: 59.8146 cm^3
• Polarizability: 18.006527 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.139

Product Information

• Purity: 95+%