3,4-diethoxybenzoyl chloride

• ChemBase ID: 56790
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(c1cc(c(cc1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)Cl
• InChI: InChI=1S/C11H13ClO3/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: CFNNQXOPPGQFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxybenzoyl chloride
• IUPAC Traditional name: 3,4-diethoxybenzoyl chloride
• Synonyms: 3,4-Diethoxybenzoyl chloride

Database IDs

• MDL Number: MFCD03424707
• PubChem SID: 162061553
• PubChem CID: 2758234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5624318
• LogD (pH = 7.4): 2.5624318
• Log P: 2.5624318
• Molar Refractivity: 59.5963 cm^3
• Polarizability: 22.826752 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false