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

• ChemBase ID: 157934
• Molecular Formular: C12H13Cl3O3
• Molecular Mass: 311.58882
• Monoisotopic Mass: 309.99302732
• SMILES: CC(C)COC(=O)COc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C
• InChI: InChI=1S/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3
• InChIKey: KIIVFWSIMRWBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate
• IUPAC Traditional name: 2-methylpropyl 2-(2,4,5-trichlorophenoxy)acetate
• Synonyms: 2-Methylpropyl (2,4,5-trichlorophenoxy)acetate; 2,4,5-T-2-methylpropyl ester; (2,4,5-三氯苯氧基)乙酸-2-甲基丙酯; 2,4,5-T-2-甲基丙酯

Database IDs

• CAS Number: 4938-72-1
• EC Number: 225-580-4
• MDL Number: MFCD00142804
• Beilstein Number: 3377415
• PubChem SID: 162252070; 24869284
• PubChem CID: 21058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.495889
• LogD (pH = 7.4): 4.495889
• Log P: 4.495889
• Molar Refractivity: 71.5335 cm^3
• Polarizability: 28.619303 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• 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): C12H13Cl3O3

DETAILS

Sigma Aldrich - 45711

Legal Information
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