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

• ChemBase ID: 117563
• Molecular Formular: C7H7ClFN3
• Molecular Mass: 187.6019832
• Monoisotopic Mass: 187.03125314
• SMILES: C(=N)(Nc1cc(c(cc1)F)Cl)N
• Canonical SMILES: NC(=N)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H7ClFN3/c8-5-3-4(12-7(10)11)1-2-6(5)9/h1-3H,(H4,10,11,12)
• InChIKey: YZCRXUSPPZGVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653199
• PubChem SID: 162089514
• PubChem CID: 45496567

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.71655816
• LogD (pH = 7.4): -0.44249168
• Log P: 1.6939855
• Molar Refractivity: 57.213 cm^3
• Polarizability: 16.829332 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.123

Product Information

• Purity: 95+%