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

• ChemBase ID: 172510
• 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-(^2H₃)methyl(^2H₃)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-chloro-2-(^2H₃)methyl(^2H₃)phenoxy]propanoic acid
• Synonyms: 2-(4-Chloro-2-methylphenoxy)propionic Acid-d6; (+/-)-Mecoprop-d6; (+/-)-2-(4-Chloro-2-methylphenoxy)propanoic Acid-d6; 2-(p-Chloro-o-tolyloxy)propionic Acid-d6; 2M4KhP-d6; Anicon B-d6; Celatox CMPP-d6; Compitox-d6; Isocarnox-d6; MCPP-d6; Mechlorprop-d6; Morogal-d6; NSC 60282-d6; Okultin MP-d6; Rankotex-d6; SYS 67 Mecmin-d6; U 46 KV Fluid-d6; Mecoprop-d6

Database IDs

• PubChem SID: 164228420
• PubChem CID: 71749884

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: 20.801947 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M203053

Labelled Mecoprop (M203052). Herbicide.

REFERENCES

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