methyl 3-(2,4,6-trichlorophenoxy)propanoate

• ChemBase ID: 269118
• Molecular Formular: C10H9Cl3O3
• Molecular Mass: 283.53566
• Monoisotopic Mass: 281.96172719
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OCCC(=O)OC
• Canonical SMILES: COC(=O)CCOc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C10H9Cl3O3/c1-15-9(14)2-3-16-10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3
• InChIKey: VTRRSSMDVBTBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4,6-trichlorophenoxy)propanoate
• IUPAC Traditional name: methyl 3-(2,4,6-trichlorophenoxy)propanoate
• Synonyms: methyl 3-(2,4,6-trichlorophenoxy)propanoate

Database IDs

• MDL Number: MFCD11197584
• PubChem SID: 164325028
• PubChem CID: 29005423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4885986
• LogD (pH = 7.4): 3.4885986
• Log P: 3.4885986
• Molar Refractivity: 62.4887 cm^3
• Polarizability: 24.979591 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.97

Product Information

• Purity: 95%