3,6-dichloro-2-methoxybenzoic acid

• ChemBase ID: 126973
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: Clc1ccc(Cl)c(c1OC)C(=O)O
• Canonical SMILES: COc1c(Cl)ccc(c1C(=O)O)Cl
• InChI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: IWEDIXLBFLAXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-2-methoxybenzoic acid
• IUPAC Traditional name: dicamba
• Synonyms: 3,6-Dichloro-o-anisic acid; Dianat; Dicamba; 3,6-Dichloro-2-methoxybenzoic acid; 3,6-Dichloro-o-anisic acid; Dicamba; 3,6-Dichloro-2-methoxybenzoic acid; Dicamba; 麦草畏; 3,6-二氯-2-甲氧基苯甲酸; 3,6-二氯-2-甲氧基苯甲酸; 3,6-二氯-o-对甲氧基苯甲酸; 麦草畏

Database IDs

• CAS Number: 1918-00-9
• EC Number: 217-635-6
• MDL Number: MFCD00055283
• Beilstein Number: 2453039
• PubChem SID: 24868565; 24899190; 24893833; 162221296
• PubChem CID: 3030; 10433671
• CHEMBL: 476936
• Chemspider ID: 2922
• KEGG ID: C18597
• Unique Ingredient Identifier: SJG3M6RY6H
• Wikipedia Title: Dicamba

CALCULATED PROPERTIES

• Acid pKa: 2.5424206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17369863
• LogD (pH = 7.4): -0.8282896
• Log P: 2.6812468
• Molar Refractivity: 49.387 cm^3
• Polarizability: 19.130964 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 500,000 μg/ml in water; 810 g/L in acetone
• Apperance: White crystalline solid
• Melting Point: 112-116 °C(lit.); 114-116 °C
• Flash Point: 199 °C
• Density: 1.57

Safety Information

• RTECS: DG7525000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-52/53
• Safety Statements: 26-61; R
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Suitability: plant cell culture tested
• Linear Formula: Cl2C6H2(OCH3)CO2H

DETAILS

Sigma Aldrich - D5417

Biochem/physiol Actions
Dicamba is a broadleaf growth regulator that mimics plant growth auxins.
Application
Dicamba (3,6-dichloro-2-methoxybenzoic acid) is an organochlorine compound with plant growth auxin characteristics. Dicamba is used as a herbicide.

Sigma Aldrich - 523844

Packaging
25 g in glass bottle

Sigma Aldrich - 45430

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