methyl 3-[(2,4-dichlorophenyl)methoxy]benzoate

• ChemBase ID: 40500
• Molecular Formular: C15H12Cl2O3
• Molecular Mass: 311.15998
• Monoisotopic Mass: 310.0163496
• SMILES: C(=O)(c1cc(OCc2c(cc(cc2)Cl)Cl)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2O3/c1-19-15(18)10-3-2-4-13(7-10)20-9-11-5-6-12(16)8-14(11)17/h2-8H,9H2,1H3
• InChIKey: HLXHDXRVKGTGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,4-dichlorophenyl)methoxy]benzoate
• IUPAC Traditional name: methyl 3-[(2,4-dichlorophenyl)methoxy]benzoate
• Synonyms: methyl 3-[(2,4-dichlorobenzyl)oxy]benzenecarboxylate; Methyl 3-[(2,4-dichlorobenzyl)oxy]-benzenecarboxylate

Database IDs

• CAS Number: 58041-99-9
• MDL Number: MFCD01568893
• PubChem SID: 162045263
• PubChem CID: 1490852

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: 30.631882 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%