2,3,4,5-tetrachloro-6-[(2,3-dichlorophenyl)carbamoyl]benzoic acid

• ChemBase ID: 178111
• Molecular Formular: C14H5Cl6NO3
• Molecular Mass: 447.9124
• Monoisotopic Mass: 444.84005911
• SMILES: c1cc(c(c(c1)NC(=O)c1c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cl)NC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl
• InChI: InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)
• InChIKey: ROZUQUDEWZIBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrachloro-6-[(2,3-dichlorophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: tecloftalam
• Synonyms: 2,3,4,5-tetrachloro-6-[[(2,3-dichlorophenyl)amino]carbonyl]benzoic Acid; Shirahagen S; Techlofthalam; Tecloftalam

Database IDs

• CAS Number: 76280-91-6
• PubChem SID: 164234021
• PubChem CID: 53469

CALCULATED PROPERTIES

• Acid pKa: 1.6384695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9834085
• LogD (pH = 7.4): 2.816946
• Log P: 6.3469815
• Molar Refractivity: 97.6765 cm^3
• Polarizability: 37.109253 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T013700

Tecloftalam is an agrochemical fungicide. Tecloftalam is used for the control of rice bacterial leaf blight.

REFERENCES

• Nakagami, K. et al.: Nip. Noyak. Gak., 5, 511 (1980)
• Kirkpatrick, D. et al.: J. Agric. Food Chem., 29, 608 (1980)
• Takahi, Y. et al.: Jap. Past. Info., 46, 25 (1980)