methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

• ChemBase ID: 158420
• Molecular Formular: C16H14Cl2O4
• Molecular Mass: 341.18596
• Monoisotopic Mass: 340.02691429
• SMILES: CC(C(=O)OC)Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3
• InChIKey: BACHBFVBHLGWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
• IUPAC Traditional name: diclofop methyl
• Synonyms: Diclofop-methyl; 禾草灵

Database IDs

• CAS Number: 51338-27-3
• EC Number: 257-141-8
• MDL Number: MFCD00128052
• Beilstein Number: 2224754
• PubChem SID: 162252556; 24899090; 24868913
• PubChem CID: 39985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.716593
• LogD (pH = 7.4): 4.716593
• Log P: 4.716593
• Molar Refractivity: 83.7192 cm^3
• Polarizability: 33.274487 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UF1180000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 24-37-60-61
• 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): C16H14Cl2O4

DETAILS

Sigma Aldrich - 45442

Legal Information
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