1-(3-chloro-2-methylphenyl)guanidine

• ChemBase ID: 117577
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: C(=N)(Nc1c(c(Cl)ccc1)C)N
• Canonical SMILES: Cc1c(NC(=N)N)cccc1Cl
• InChI: InChI=1S/C8H10ClN3/c1-5-6(9)3-2-4-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
• InChIKey: GRCIVJXVNQSBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylphenyl)guanidine
• IUPAC Traditional name: 1-(3-chloro-2-methylphenyl)guanidine
• Synonyms: N-(3-chloro-2-methylphenyl)guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16653210
• PubChem SID: 162102660
• PubChem CID: 45496576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.34877032
• LogD (pH = 7.4): -0.21621855
• Log P: 2.064705
• Molar Refractivity: 62.0378 cm^3
• Polarizability: 18.805185 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.229

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H