methyl 4-[(3,4-dichlorophenyl)methoxy]benzoate

• ChemBase ID: 42608
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: C(=O)(c1ccc(OCc2cc(c(cc2)Cl)Cl)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H12Cl2O3/c1-19-15(18)11-3-5-12(6-4-11)20-9-10-2-7-13(16)14(17)8-10/h2-8H,9H2,1H3
• InChIKey: LUCCBUCCCONRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3,4-dichlorophenyl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(3,4-dichlorophenyl)methoxy]benzoate
• Synonyms: Methyl 4-[(3,4-dichlorobenzyl)oxy]-benzenecarboxylate; methyl 4-[(3,4-dichlorobenzyl)oxy]benzenecarboxylate

Database IDs

• MDL Number: MFCD01568713
• PubChem SID: 162047371
• PubChem CID: 2764515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.751614
• LogD (pH = 7.4): 4.751614
• Log P: 4.751614
• Molar Refractivity: 78.7687 cm^3
• Polarizability: 30.65392 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%