2-[4-chloro-2-methyl(2H3)phenoxy]propanoic acid

• ChemBase ID: 172509
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1c(ccc(c1C)OC(C)C(=O)O)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
• InChIKey: WNTGYJSOUMFZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-2-methyl(^2H₃)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-chloro-2-methyl(^2H₃)phenoxy]propanoic acid
• Synonyms: 2-(4-Chloro-2-methylphenoxy-d3)propionic Acid; (+/-)-Mecoprop-d3; (+/-)-2-(4-Chloro-2-methylphenoxy)propanoic Acid-d3; 2-(p-Chloro-o-tolyloxy)propionic Acid-d3; 2M4KhP-d3; Anicon B-d3; Celatox CMPP-d3; Compitox-d3; Isocarnox-d3; MCPP-d3; Mechlorprop-d3; Morogal-d3; NSC 60282-d3; Okultin MP-d3; Rankotex-d3; U 46 KV Fluid-d3; Mecoprop-d3

Database IDs

• CAS Number: 352431-15-3
• PubChem SID: 164228419
• PubChem CID: 45039684

CALCULATED PROPERTIES

• Acid pKa: 3.465226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95470816
• LogD (pH = 7.4): -0.4056939
• Log P: 2.979788
• Molar Refractivity: 52.9457 cm^3
• Polarizability: 20.728687 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 82-84°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M203052

Labelled Mecoprop (M203052). Herbicide.

REFERENCES

• Gagne, F., et al.: Environ. Res., 103, 238 (2007)
• LaChapelle, A., et al.: Reprod. Toxicol., 23, 20 (2007)