4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl chloride

• ChemBase ID: 56872
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: c1cc(cc(c1OCc1ccccc1Cl)OC)C(=O)Cl
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1Cl)C(=O)Cl
• InChI: InChI=1S/C15H12Cl2O3/c1-19-14-8-10(15(17)18)6-7-13(14)20-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
• InChIKey: BGAMIEOPOMVIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl chloride
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl chloride
• Synonyms: 4-[(2-Chlorobenzyl)oxy]-3-methoxybenzoyl chloride

Database IDs

• CAS Number: 381205-83-0
• MDL Number: MFCD02628390
• PubChem SID: 162061635
• PubChem CID: 2771922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.177334
• LogD (pH = 7.4): 4.177334
• Log P: 4.177334
• Molar Refractivity: 79.5165 cm^3
• Polarizability: 30.607323 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