butyl 2-(2,4,5-trichlorophenoxy)acetate

• ChemBase ID: 53529
• Molecular Formular: C12H13Cl3O3
• Molecular Mass: 311.58882
• Monoisotopic Mass: 309.99302732
• SMILES: c1(c(cc(c(c1)Cl)Cl)OCC(=O)OCCCC)Cl
• Canonical SMILES: CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3
• InChIKey: FNEXNZUHBCBQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(2,4,5-trichlorophenoxy)acetate
• IUPAC Traditional name: 2,4,5-T, N-butyl ester
• Synonyms: Butyl (2,4,5-trichlorophenoxy)acetate

Database IDs

• CAS Number: 93-79-8
• MDL Number: MFCD00128016
• PubChem SID: 162058292
• PubChem CID: 7161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5754848
• LogD (pH = 7.4): 4.5754848
• Log P: 4.5754848
• Molar Refractivity: 71.6629 cm^3
• Polarizability: 28.619303 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false