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

• ChemBase ID: 158281
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: Cc1cc(ccc1OCC(=O)OC)Cl
• Canonical SMILES: COC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C10H11ClO3/c1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-5H,6H2,1-2H3
• InChIKey: VWERIRLJUWTNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chloro-2-methylphenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-chloro-2-methylphenoxy)acetate
• Synonyms: Methyl (4-chloro-2-methylphenoxy)acetate; MCPA methyl ester; 4-Chloro-o-tolyoxyacetic acid methyl ester; (4-氯-2-甲基苯氧基)乙酸甲酯; 2 甲 4 氯甲酯; 4-氯邻甲苯基氧乙酸甲酯

Database IDs

• CAS Number: 2436-73-9
• EC Number: 219-430-7
• MDL Number: MFCD00055259
• Beilstein Number: 1966111
• PubChem SID: 162252417
• PubChem CID: 17089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.556918
• LogD (pH = 7.4): 2.556918
• Log P: 2.556918
• Molar Refractivity: 53.2209 cm^3
• Polarizability: 20.96632 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.52-1.53

Safety Information

• RTECS: AG2290000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 1
• 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; H302-H312-H332-H410
• GHS Precautionary statements: P273-P280-P501

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C10H11ClO3

DETAILS

Sigma Aldrich - 36144

Legal Information
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