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

• ChemBase ID: 802437
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=[N+])(OC)c1cc(ccc1)O.[Cl-]
• Canonical SMILES: COC(=[N+])c1cccc(c1)O.[Cl-]
• InChI: InChI=1S/C8H8NO2.ClH/c1-11-8(9)6-3-2-4-7(10)5-6;/h2-5,10H,1H3;1H/q+1;/p-1
• InChIKey: SCXSCWRTJRVOMZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.7741165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4253871
• LogD (pH = 7.4): 2.5304677
• Log P: 1.3214258
• Molar Refractivity: 40.3331 cm^3
• Polarizability: 15.705862 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%