3-cyanobenzene-1-carboximidamide

• ChemBase ID: 54023
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1c(cc(cc1)C(=N)N)C#N
• Canonical SMILES: N#Cc1cccc(c1)C(=N)N
• InChI: InChI=1S/C8H7N3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H3,10,11)
• InChIKey: LYULTZNQVUBBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanobenzene-1-carboximidamide
• IUPAC Traditional name: 3-cyanobenzenecarboximidamide
• Synonyms: 3-Cyano-benzamidine

Database IDs

• MDL Number: MFCD11052469
• PubChem SID: 162058786
• PubChem CID: 21935066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6652604
• LogD (pH = 7.4): -1.6358734
• Log P: 0.74981046
• Molar Refractivity: 53.4521 cm^3
• Polarizability: 15.8475275 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%