1-(3-chlorophenyl)guanidine

• ChemBase ID: 117403
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: C(=N)(Nc1cc(Cl)ccc1)N
• Canonical SMILES: NC(=N)Nc1cccc(c1)Cl
• InChI: InChI=1S/C7H8ClN3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4H,(H4,9,10,11)
• InChIKey: DWLMIHRZURMFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6145-41-1
• MDL Number: MFCD08236718
• PubChem SID: 162102002
• PubChem CID: 10374840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8619028
• LogD (pH = 7.4): -0.7130899
• Log P: 1.5512835
• Molar Refractivity: 56.9966 cm^3
• Polarizability: 17.045765 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.972

Product Information

• Purity: 95+%; 98%