1-(3-chloro-4-methylphenyl)guanidine

• ChemBase ID: 117537
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: C(=N)(Nc1cc(c(cc1)C)Cl)N
• Canonical SMILES: NC(=N)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H10ClN3/c1-5-2-3-6(4-7(5)9)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
• InChIKey: QIGUYMRVNAYXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)guanidine
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)guanidine
• Synonyms: N-(3-chloro-4-methylphenyl)guanidine

Database IDs

• CAS Number: 57004-56-5
• MDL Number: MFCD16653179
• PubChem SID: 162102549
• PubChem CID: 12253693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.34836912
• LogD (pH = 7.4): -0.19340202
• Log P: 2.064705
• Molar Refractivity: 62.0378 cm^3
• Polarizability: 18.804724 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.268

Product Information

• Purity: 95+%