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

• ChemBase ID: 158091
• Molecular Formular: C10H9Cl3O3
• Molecular Mass: 283.53566
• Monoisotopic Mass: 281.96172719
• SMILES: CC(C(=O)OC)Oc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: CC(C(=O)OC)Oc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C10H9Cl3O3/c1-5(10(14)15-2)16-9-4-7(12)6(11)3-8(9)13/h3-5H,1-2H3
• InChIKey: YTAXYXOJOYIQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4,5-trichlorophenoxy)propanoate
• IUPAC Traditional name: methyl 2-(2,4,5-trichlorophenoxy)propanoate
• Synonyms: Methyl 2-(2,4,5-trichlorophenoxy)propionate; 2,4,5-TP methyl ester; Silvex® methyl ester; 2-(2,4,5-三氯苯氧基)丙酸甲酯; 2,4,5-TP 甲酯; 涕丙酸®甲酯

Database IDs

• CAS Number: 4841-20-7
• MDL Number: MFCD00055246
• Beilstein Number: 2135850
• PubChem SID: 24869260; 24899187; 162252227
• PubChem CID: 92213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8203502
• LogD (pH = 7.4): 3.8203502
• Log P: 3.8203502
• Molar Refractivity: 62.2832 cm^3
• Polarizability: 24.984142 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C10H9Cl3O3

DETAILS

Sigma Aldrich - 45692

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - PS342

Legal Information
Silvex is a registered trademark of Silberline Manufacturing Co., Inc.