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

• ChemBase ID: 157954
• Molecular Formular: C16H21Cl3O3
• Molecular Mass: 367.69514
• Monoisotopic Mass: 366.05562757
• SMILES: CCCCCCCCOC(=O)COc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: CCCCCCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C16H21Cl3O3/c1-2-3-4-5-6-7-8-21-16(20)11-22-15-10-13(18)12(17)9-14(15)19/h9-10H,2-8,11H2,1H3
• InChIKey: VXWISAHTAQYMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 2-(2,4,5-trichlorophenoxy)acetate
• IUPAC Traditional name: octyl 2-(2,4,5-trichlorophenoxy)acetate
• Synonyms: Octyl (2,4,5-trichlorophenoxy)acetate; 2,4,5-T-1-octyl ester; (2,4,5-三氯苯氧基)乙酸辛酯; 2,4,5-T-1-辛酯

Database IDs

• CAS Number: 2630-15-1
• EC Number: 220-109-9
• MDL Number: MFCD00128013
• Beilstein Number: 2299251
• PubChem SID: 162252090; 24869117
• PubChem CID: 75824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.35376
• LogD (pH = 7.4): 6.35376
• Log P: 6.35376
• Molar Refractivity: 90.0669 cm^3
• Polarizability: 35.919094 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

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): C16H21Cl3O3

DETAILS

Sigma Aldrich - 45712

Legal Information
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