1-(5-chloro-2-methylphenyl)guanidine

• ChemBase ID: 117573
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: C(=N)(Nc1cc(ccc1C)Cl)N
• Canonical SMILES: Cc1ccc(cc1NC(=N)N)Cl
• InChI: InChI=1S/C8H10ClN3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
• InChIKey: RCVCEAWHDUGLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylphenyl)guanidine
• IUPAC Traditional name: 1-(5-chloro-2-methylphenyl)guanidine
• Synonyms: N-(5-chloro-2-methylphenyl)guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16653207
• PubChem SID: 162090060
• PubChem CID: 12253691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3486254
• LogD (pH = 7.4): -0.20783737
• Log P: 2.064705
• Molar Refractivity: 62.0378 cm^3
• Polarizability: 18.802504 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+%
• Salt Data: CH3SO3H