1-(3-bromophenyl)guanidine

• ChemBase ID: 117535
• Molecular Formular: C7H8BrN3
• Molecular Mass: 214.06252
• Monoisotopic Mass: 212.99015927
• SMILES: C(=N)(Nc1cc(Br)ccc1)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)Br
• InChI: InChI=1S/C7H8BrN3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4H,(H4,9,10,11)
• InChIKey: UPCKPUWKMOWDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)guanidine
• IUPAC Traditional name: 1-(3-bromophenyl)guanidine
• Synonyms: N-(3-bromophenyl)guanidine

Database IDs

• CAS Number: 870780-73-7
• MDL Number: MFCD10000727
• PubChem SID: 162102293
• PubChem CID: 20434718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6972066
• LogD (pH = 7.4): -0.5490454
• Log P: 1.7159915
• Molar Refractivity: 59.8146 cm^3
• Polarizability: 18.002056 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.178

Product Information

• Purity: 95+%