4-methoxynaphthalene-1-carbonyl chloride

• ChemBase ID: 173067
• Molecular Formular: C12H9ClO2
• Molecular Mass: 220.65166
• Monoisotopic Mass: 220.02910721
• SMILES: c1ccc2c(c1)c(ccc2OC)C(=O)Cl
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)Cl
• InChI: InChI=1S/C12H9ClO2/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3
• InChIKey: DCHGODSBSWBLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxynaphthalene-1-carbonyl chloride
• IUPAC Traditional name: 4-methoxynaphthalene-1-carbonyl chloride
• Synonyms: 4-Methoxy-1-naphthalenecarbonyl Chloride; 4-Methoxy-1-naphthoyl Chloride

Database IDs

• CAS Number: 70696-57-0
• PubChem SID: 164228977
• PubChem CID: 11458687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9959638
• LogD (pH = 7.4): 2.9959638
• Log P: 2.9959638
• Molar Refractivity: 60.0861 cm^3
• Polarizability: 24.095844 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - M264765

Used in the preparation of isoindole derivatives for treatment of gastrointestinal diseases.