(Z)-N'-cyanobenzene-1-carboximidamide

• ChemBase ID: 58162
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: C(=N\C#N)(\N)/c1ccccc1
• Canonical SMILES: N#C/N=C(/c1ccccc1)\N
• InChI: InChI=1S/C8H7N3/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,(H2,10,11)
• InChIKey: JEWFJQWVHWGHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-cyanobenzene-1-carboximidamide; N'-cyanobenzenecarboximidamide
• IUPAC Traditional name: (Z)-N'-cyanobenzene-1-carboximidamide; N'-cyanobenzenecarboximidamide
• Synonyms: N'-Cyanobenzenecarboximidamide

Database IDs

• MDL Number: MFCD00196054; MFCD02728839
• PubChem SID: 162062925
• PubChem CID: 270782

CALCULATED PROPERTIES

• Acid pKa: 19.344881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0890825
• LogD (pH = 7.4): 1.0977947
• Log P: 1.0979068
• Molar Refractivity: 43.1712 cm^3
• Polarizability: 15.699449 Å^3
• Polar Surface Area: 62.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.811

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%