3,6-dichloro-2-(2H3)methoxybenzoic acid

• ChemBase ID: 157170
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: COc1c(ccc(c1C(=O)O)Cl)Cl
• 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-(^2H₃)methoxybenzoic acid
• IUPAC Traditional name: 3,6-dichloro-2-(^2H₃)methoxybenzoic acid
• Synonyms: 3,6-Dichloro-2-(methoxy-d3)benzoic acid; Dicamba-d3; 3,6-Dichloro-2-methoxy-d3-benzoic Acid; Dianat-d3; Velsicol 58-CS-11-d3; Banvel-d3; Clarity-d3; Dicamba-d3; 3,6-二氯-2-(甲氧基-d3)苯甲酸

Database IDs

• CAS Number: 349553-95-3
• MDL Number: MFCD00144104
• PubChem SID: 162251307
• PubChem CID: 12877610

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: 19.1313 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol
• Apperance: White Solid
• Melting Point: 97-106°C
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-52/53
• Safety Statements: 26-61
• 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: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8D3H3Cl2O3

DETAILS

Sigma Aldrich - 34233

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

Toronto Research Chemicals - D429802

Herbicide.

REFERENCES

• Oehler, D.D., et al.: J. Agric. Food Chem., 28, 685 (1980)