2-(4-chloro-2-methylphenoxy)propanoic acid

• ChemBase ID: 128235
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: Cc1c(ccc(c1)Cl)OC(C)C(=O)O
• 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-methylphenoxy)propanoic acid
• IUPAC Traditional name: mecoprop
• Synonyms: 2-(4-Chlorophenoxy)-2-methylpropionic acid; Clofibric acid; 2-(4-Chlorophenoxy)isobutyric acid; (+/-)-Mecoprop; (+/-)-2-(4-Chloro-2-methylphenoxy)propanoic Acid; 2-(p-Chloro-o-tolyloxy)propionic Acid; 2M4KhP; Anicon B; Celatox CMPP; Compitox; Isocarnox; MCPP; Mechlorprop; Mecoprop; Morogal; NSC 60282; Okultin MP; Rankotex; SYS 67 Mecmin; U 46 KV Fluid; Mecoprop; 2-(4-Chloro-2-methylphenoxy)propionic acid; Mecoprop; 2-(4-氯苯氧基)异丁酸; 2-(4-氯-2-甲基苯氧基)丙酸; 2-甲-4-氯丙酸

Database IDs

• CAS Number: 7085-19-0; 93-65-2; 882-09-7
• EC Number: 212-925-9; 202-264-4
• MDL Number: MFCD00004192; MFCD00002648
• Beilstein Number: 1874067; 6568283
• Merck Index: 142378
• PubChem SID: 24899183; 162222544; 24862227
• PubChem CID: 7153
• KEGG ID: C18742
• Wikipedia Title: Mecoprop

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: 20.724642 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 900 mg/l (20 °C) in water; Chloroform; Methanol
• Apperance: Off-White Solid; Solid
• Melting Point: 119-120°C; 92-94°C; 94–95 °C
• Boiling Point: decomposes
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Condition: Refrigerator
• RTECS: UE9455000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; 22-38-41-50/53
• Safety Statements: 13-26-37/39-60-61; 36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• Main Hazard: Xn, N
• GHS Hazard statements: H302; H302-H315-H318-H410
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A; P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C10H11ClO3

DETAILS

Sigma Aldrich - 36147

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - M203050

Herbicide.

REFERENCES

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