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

• ChemBase ID: 802427
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: C(=[N+])(OC)c1cc(ccc1)Cl.[Cl-]
• Canonical SMILES: COC(=[N+])c1cccc(c1)Cl.[Cl-]
• InChI: InChI=1S/C8H7ClNO.ClH/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-5H,1H3;1H/q+1;/p-1
• InChIKey: ZHHURPFFYTZVLN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56108-07-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1238258
• LogD (pH = 7.4): 2.1238258
• Log P: 2.1238258
• Molar Refractivity: 43.157 cm^3
• Polarizability: 16.975613 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%