2-ethylhexyl 2-(2,4-dichlorophenoxy)propanoate

• ChemBase ID: 156612
• Molecular Formular: C17H24Cl2O3
• Molecular Mass: 347.27666
• Monoisotopic Mass: 346.11024999
• SMILES: CCCCC(CC)COC(=O)C(C)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: CCCCC(COC(=O)C(Oc1ccc(cc1Cl)Cl)C)CC
• InChI: InChI=1S/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3
• InChIKey: CEEDFYRUPAWDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-(2,4-dichlorophenoxy)propanoate
• IUPAC Traditional name: 2-ethylhexyl 2-(2,4-dichlorophenoxy)propanoate
• Synonyms: 2-Ethylhexyl 2-(2,4-dichlorophenoxy)propionate; Dichloroprop-2-ethylhexyl ester; 2-(2,4-二氯苯氧基)丙酸-2-乙基己基酯; 2,4-滴丙酸-2-异辛酯

Database IDs

• CAS Number: 79270-78-3
• EC Number: 279-123-9
• MDL Number: MFCD00144109
• PubChem SID: 162250749; 24869286
• PubChem CID: 3086106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2388835
• LogD (pH = 7.4): 6.2388835
• Log P: 6.2388835
• Molar Refractivity: 89.6266 cm^3
• Polarizability: 35.802326 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H24Cl2O3

DETAILS

Sigma Aldrich - 45722

Legal Information
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