2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate

• ChemBase ID: 157895
• Molecular Formular: C17H25ClO3
• Molecular Mass: 312.8316
• Monoisotopic Mass: 312.14922234
• SMILES: CCCCC(CC)COC(=O)COc1ccc(cc1C)Cl
• Canonical SMILES: CCCCC(COC(=O)COc1ccc(cc1C)Cl)CC
• InChI: InChI=1S/C17H25ClO3/c1-4-6-7-14(5-2)11-21-17(19)12-20-16-9-8-15(18)10-13(16)3/h8-10,14H,4-7,11-12H2,1-3H3
• InChIKey: IDGRPSMONFWWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate
• IUPAC Traditional name: 2-ethylhexyl 2-(4-chloro-2-methylphenoxy)acetate
• Synonyms: 2-Ethylhexyl (4-chloro-2-methylphenoxy)acetate; MCPA-2-ethylhexyl ester; 2-乙基己基(4-氯-2-甲基苯氧基)乙酸酯; 2 甲 4 氯-2-乙基己基酯

Database IDs

• CAS Number: 29450-45-1
• EC Number: 249-636-2
• MDL Number: MFCD00144729
• PubChem SID: 162252031; 24860203
• PubChem CID: 93128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.579496
• LogD (pH = 7.4): 5.579496
• Log P: 5.579496
• Molar Refractivity: 85.3691 cm^3
• Polarizability: 33.81019 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
• Refractive Index: n20/D (effective)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/21/22-50/53
• Safety Statements: 13-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Derivatization reagent for: Esterifications
• Empirical Formula (Hill Notation): C17H25ClO3

DETAILS

Sigma Aldrich - 33394

Legal Information
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