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

• ChemBase ID: 108716
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: Cc1cc(Cl)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: WHKUVVPPKQRRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)acetic acid
• IUPAC Traditional name: zelan
• Synonyms: 2-(4-Chloro-2-methylphenoxy)acetic Acid; (4-Chloro-o-toloxy)acetic Acid; [(4-Chloro-o-tolyl)oxy]acetic acid; (2-Methyl-4-chlorophenoxy)acetic Acid; Agritox; Agritox 50; Agroxon; Agroxone; Dicopur M; Emcepan; Mecaphar; Mephanac; Metaxon; Methoxone; NSC 2351; Netazol; (4-Chloro-2-methylphenoxy)acetic Acid; 2-METHYL-4-CHLOROPHENOXYACETIC ACID; 4-Chloro-o-tolyloxyacetic acid; MCPA; MCPA; 4-Chloro-o-tolyloxyacetic acid; 4-Chloro-2-methylphenoxyacetic acid; 4-Chloro-2-methylphenoxyacetic acid; MCPA; (4-Chloro-2-methylphenoxy)acetic acid solution; MCPA solution; 4-氯-邻甲苯氧基乙酸; 2-甲基-4-氯苯氧乙酸; 2-甲基-4-氯苯氧乙酸; (4-氯-2-甲基苯氧基)乙酸 溶液; MCPA 溶液

Database IDs

• CAS Number: 94-74-6
• EC Number: 200-835-2; 202-360-6
• MDL Number: MFCD00004306
• Beilstein Number: 2051752
• PubChem SID: 24868579; 162095516; 24869498; 24855166; 24899219
• PubChem CID: 7204
• CHEBI ID: 50099
• CHEMBL: 394657
• Chemspider ID: 6935
• KEGG ID: C18528
• Wikipedia Title: MCPA

CALCULATED PROPERTIES

• Acid pKa: 3.3635836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28866905
• LogD (pH = 7.4): -1.0008119
• Log P: 2.4110239
• Molar Refractivity: 48.4518 cm^3
• Polarizability: 18.899513 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Virtually insoluble,; amine salt: 866 g/L; ester: 5 mg/L in water
• Apperance: white to light brown solid
• Melting Point: 113°C; 114-118 °C (387-391 K); 114-118 °C(lit.)
• Flash Point: 2 °C; 35.6 °F
• Density: 1.18-1.21 g/cm^3

Safety Information

• RTECS: AG1575000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 22-38-41-50/53; R:22-38-41
• Safety Statements: 16-36/37; 26-37-39-60-61; S:26-37-39
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H315-H318-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (T)
• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard; technical
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H3(CH3)OCH2CO2H
• Empirical Formula (Hill Notation): C9H9ClO3

DETAILS

MP Biomedicals - 05208446

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 25190

Packaging
100 g in poly bottle

Sigma Aldrich - 45555

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

Sigma Aldrich - 45873

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

Sigma Aldrich - PS40

Frequently Asked Questions
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Toronto Research Chemicals - C369470

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REFERENCES

• Elliott, B., et al.: Mutagenesis, 20, 3 (2005)
• Pfleeger, T., et al.; Environmental Toxicology and Chemistry 30, 455 (2010)