3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 158166
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl
• Canonical SMILES: Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
• InChIKey: NBQCNZYJJMBDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: terbacil; 3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• Synonyms: 3-tert-Butyl-5-chloro-6-methyluracil; Terbacil; Geonter; Sinbar; 3-叔丁基-5-氯-6-甲基脲嘧啶; 特草定

Database IDs

• CAS Number: 5902-51-2
• EC Number: 227-595-1
• MDL Number: MFCD00055344
• Beilstein Number: 643054
• PubChem SID: 162252302; 24869229; 24899198
• PubChem CID: 22188

CALCULATED PROPERTIES

• Acid pKa: 9.867222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2851846
• LogD (pH = 7.4): 1.2837415
• Log P: 1.2852031
• Molar Refractivity: 55.282 cm^3
• Polarizability: 20.68324 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YQ9360000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Application(s): Herbicide
• Empirical Formula (Hill Notation): C9H13ClN2O2

DETAILS

Sigma Aldrich - 45675

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

REFERENCES

• U.S. Pat., 1961, 3 235 357; CA, 60, 14519c
• Pease, H.L. et al., Anal. Methods Pestic. Plant Growth Regul., 1978, 10, 483, (rev)
• Ripley, B.D. et al., J. Assoc. Off. Anal. Chem., 1983, 66, 1084, (detn)
• Pesticide Manual, 9th edn., 1991, No. 11270
• Agrochemicals Handbook, 3rd edn., Royal Society of Chemistry, 1992, A381
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BQT750