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

• ChemBase ID: 158236
• Molecular Formular: C9H7Cl3O3
• Molecular Mass: 269.50908
• Monoisotopic Mass: 267.94607712
• SMILES: COC(=O)COc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: COC(=O)COc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C9H7Cl3O3/c1-14-9(13)4-15-8-3-6(11)5(10)2-7(8)12/h2-3H,4H2,1H3
• InChIKey: JUCNGUOYQGHBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4,5-trichlorophenoxy)acetate
• IUPAC Traditional name: 2,4,5-T, methyl ester
• Synonyms: Methyl (2,4,5-trichlorophenoxy)acetate; 2,4,5-T methyl ester; (2,4,5-三氯苯氧基)乙酸甲酯; 2,4,5-T 甲酯

Database IDs

• CAS Number: 1928-37-6
• EC Number: 217-669-1
• MDL Number: MFCD00055247
• Beilstein Number: 1985718
• PubChem SID: 24869218; 162252372
• PubChem CID: 1482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.251586
• LogD (pH = 7.4): 3.251586
• Log P: 3.251586
• Molar Refractivity: 57.7893 cm^3
• Polarizability: 23.171753 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• 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: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H7Cl3O3

DETAILS

Sigma Aldrich - 45668

Legal Information
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