2-chlorobenzene-1-carboximidamide

• ChemBase ID: 113067
• Molecular Formular: C7H7ClN2
• Molecular Mass: 154.59688
• Monoisotopic Mass: 154.02977591
• SMILES: c1(C(=N)N)c(Cl)cccc1
• Canonical SMILES: NC(=N)c1ccccc1Cl
• InChI: InChI=1S/C7H7ClN2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H3,9,10)
• InChIKey: MXVMRHIWTSFDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1-carboximidamide
• IUPAC Traditional name: 2-chlorobenzenecarboximidamide
• Synonyms: 2-chlorobenzene-1-carboximidamide; 2-Chloro-benzamidine

Database IDs

• CAS Number: 18637-02-0; 45743-05-3
• PubChem SID: 162097624
• PubChem CID: 2740918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.91582006
• LogD (pH = 7.4): -0.78926647
• Log P: 1.497759
• Molar Refractivity: 52.5353 cm^3
• Polarizability: 15.897959 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%; 97%; 98%