2-(2,3,6-trichlorophenyl)acetic acid

• ChemBase ID: 90359
• Molecular Formular: C8H5Cl3O2
• Molecular Mass: 239.4831
• Monoisotopic Mass: 237.93551244
• SMILES: Clc1c(c(c(cc1)Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(Cl)ccc(c1Cl)Cl
• InChI: InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: QZXCCPZJCKEPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,6-trichlorophenyl)acetic acid
• IUPAC Traditional name: fenac
• Synonyms: 2,3,6-Trichlorophenylacetic-acid; 2,3,6-Trichlorobenzeneacetic Acid; Fenac; Fenatrol; NSC 41931; TCPA; Chlorfenac; 2,3,6-Trichlorophenylacetic acid; Chlorfenac; 2,3,6-三氯苯乙酸; 伐草克

Database IDs

• CAS Number: 85-34-7
• EC Number: 201-599-3
• MDL Number: MFCD00014367
• Beilstein Number: 2113332
• PubChem SID: 24861127; 162077174
• PubChem CID: 6805

CALCULATED PROPERTIES

• Acid pKa: 3.0005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96100754
• LogD (pH = 7.4): -0.05140446
• Log P: 3.4231281
• Molar Refractivity: 51.78 cm^3
• Polarizability: 20.363983 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful
• RTECS: AJ8750000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 36-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H5Cl3O2

DETAILS

Sigma Aldrich - 34318

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

Toronto Research Chemicals - C366240

Chlorfenac is a herbicide used in agriculture for weed control mainly in sugar canes as well as other crops.

REFERENCES

• Kasasian, L. et al.: Trop. Agric., 42, 217 (1965)
• Swain, J.M. et al.: Proc. Br. Weed Contr. Conf., 2, 750 (1965)
• Millhollon, R.W.: Weed Sci., 25, 431 (1965)