3-formylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 813431
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: Cl.c1(cc(ccc1)C=O)C(=N)N
• Canonical SMILES: O=Cc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C8H8N2O.ClH/c9-8(10)7-3-1-2-6(4-7)5-11;/h1-5H,(H3,9,10);1H
• InChIKey: KYRDCTJVRFMQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-formylbenzenecarboximidamide hydrochloride
• Synonyms: 3-FORMYL BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 57081-01-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8088715
• LogD (pH = 7.4): -1.7807473
• Log P: 0.6062166
• Molar Refractivity: 54.3145 cm^3
• Polarizability: 15.911274 Å^3
• Polar Surface Area: 66.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%