(3-chloro-1-methoxypropylidene)azanylium chloride

• ChemBase ID: 802445
• Molecular Formular: C4H7Cl2NO
• Molecular Mass: 156.01048
• Monoisotopic Mass: 154.99046921
• SMILES: C(=[N+])(CCCl)OC.[Cl-]
• Canonical SMILES: COC(=[N+])CCCl.[Cl-]
• InChI: InChI=1S/C4H7ClNO.ClH/c1-7-4(6)2-3-5;/h2-3H2,1H3;1H/q+1;/p-1
• InChIKey: HEBGFGLYWWNACK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-1-methoxypropylidene)azanylium chloride
• IUPAC Traditional name: (3-chloro-1-methoxypropylidene)azanylium chloride
• Synonyms: 3-CHLORO-1-METHOXYPROPAN-1-IMINIUM CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 11.517971
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.14782935
• LogD (pH = 7.4): 0.1481068
• Log P: 0.1478258
• Molar Refractivity: 27.1343 cm^3
• Polarizability: 11.117732 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%