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

• ChemBase ID: 157958
• Molecular Formular: C16H21Cl3O3
• Molecular Mass: 367.69514
• Monoisotopic Mass: 366.05562757
• SMILES: CCCCC(CC)COC(=O)COc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: CCCCC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC
• InChI: InChI=1S/C16H21Cl3O3/c1-3-5-6-11(4-2)9-22-16(20)10-21-15-8-13(18)12(17)7-14(15)19/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: MNELUOHPQMJXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-(2,4,5-trichlorophenoxy)acetate
• IUPAC Traditional name: 2,4,5-T, 2-ethylhexyl ester
• Synonyms: Ethylhexyl (2,4,5-trichlorophenoxy)acetate; 2,4,5-T-2-ethylhexyl ester; (2,4,5-三氯苯氧基)乙酸乙基己酯; 2,4,5-T-2-乙基己酯

Database IDs

• CAS Number: 1928-47-8
• EC Number: 217-675-4
• MDL Number: MFCD00142803
• Beilstein Number: 2299246
• PubChem SID: 162252094; 24869281
• PubChem CID: 15998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2741637
• LogD (pH = 7.4): 6.2741637
• Log P: 6.2741637
• Molar Refractivity: 89.9375 cm^3
• Polarizability: 35.919094 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: AJ8500000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-50/53
• Safety Statements: 24-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H21Cl3O3

DETAILS

Sigma Aldrich - 45709

Legal Information
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