methyl 2-(2,4-dichlorophenoxy)acetate

• ChemBase ID: 157898
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: COC(=O)COc1ccc(cc1Cl)Cl
• Canonical SMILES: COC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O3/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3
• InChIKey: HWIGZMADSFQMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4-dichlorophenoxy)acetate
• IUPAC Traditional name: 2,4-D, methyl ester
• Synonyms: Methyl (2,4-dichlorophenoxy)acetate; 2,4-D methyl ester; 2,4-二氯苯氧乙酸甲酯; 2,4-滴甲酯; 2,4-滴甲酯

Database IDs

• CAS Number: 1928-38-7
• EC Number: 217-670-7
• MDL Number: MFCD00018356
• Beilstein Number: 2053392
• PubChem SID: 24872366; 162252034; 24868892
• PubChem CID: 1488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6475413
• LogD (pH = 7.4): 2.6475413
• Log P: 2.6475413
• Molar Refractivity: 52.9845 cm^3
• Polarizability: 21.178259 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AG8810000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 26-29-36/37-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C9H8Cl2O3

DETAILS

Sigma Aldrich - 45416

Legal Information
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