[(3-formylphenyl)(methoxy)methylidene]azanylium chloride

• ChemBase ID: 802443
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: C(=[N+])(OC)c1cc(ccc1)C=O.[Cl-]
• Canonical SMILES: COC(=[N+])c1cccc(c1)C=O.[Cl-]
• InChI: InChI=1S/C9H8NO2.ClH/c1-12-9(10)8-4-2-3-7(5-8)6-11;/h2-6H,1H3;1H/q+1;/p-1
• InChIKey: OGKPLIYQKWOCFJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-formylphenyl)(methoxy)methylidene]azanylium chloride
• IUPAC Traditional name: [(3-formylphenyl)(methoxy)methylidene]azanylium chloride
• Synonyms: (3-FORMYLPHENYL)(METHOXY)METHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2813258
• LogD (pH = 7.4): 1.2813258
• Log P: 1.2813258
• Molar Refractivity: 44.9362 cm^3
• Polarizability: 16.99397 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%