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

• ChemBase ID: 158293
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: Cc1cc(ccc1OC(C)C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C11H13ClO3/c1-7-6-9(12)4-5-10(7)15-8(2)11(13)14-3/h4-6,8H,1-3H3
• InChIKey: YWGAULPFWIQKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chloro-2-methylphenoxy)propanoate
• IUPAC Traditional name: methyl 2-(4-chloro-2-methylphenoxy)propanoate
• Synonyms: Methyl 2-(4-chloro-2-methylphenoxy)propioate; Mecoprop methyl ester; 2-(4-氯-2-甲基苯氧基)丙酸甲酯; 2-甲-4-氯丙酸甲酯

Database IDs

• CAS Number: 2786-19-8
• MDL Number: MFCD00055258
• Beilstein Number: 2455097
• PubChem SID: 162252429
• PubChem CID: 141055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.125682
• LogD (pH = 7.4): 3.125682
• Log P: 3.125682
• Molar Refractivity: 57.7148 cm^3
• Polarizability: 22.79619 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F; 100 °C; 212 °F
• Refractive Index: n20/D 1.52

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: 22-43-50/53
• Safety Statements: 13-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H400
• GHS Precautionary statements: P273-P280
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C11H13ClO3

DETAILS

Sigma Aldrich - 36148

Legal Information
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