4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 157981
• Molecular Formular: C12H9ClF3N3O
• Molecular Mass: 303.6675696
• Monoisotopic Mass: 303.03862426
• SMILES: CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F
• Canonical SMILES: CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
• InChIKey: NVGOPFQZYCNLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: telok
• Synonyms: 4-Chloro-5-(methylamino)-2-(α,α,α-trifluoro-m-tolyl)-3(2H)-pyridazinone; Norflurazon; 4-Chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone; 1-(3-Trifluoromethylphenyl)-4-methylamino-5-chloro-6-pyridazone; H 9789; Predict; SAN 9789; SAN 978938; Sandoz 9789; Solicam; Zorial; Norflurazon; 4-氯-5-(甲氨基)-2-(α,α,α-三氟间甲苯)-3(2H)-哒嗪酮; 达草灭

Database IDs

• CAS Number: 27314-13-2
• EC Number: 248-397-1
• MDL Number: MFCD00128055
• PubChem SID: 162252117
• PubChem CID: 33775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4158711
• LogD (pH = 7.4): 2.4158711
• Log P: 2.4158711
• Molar Refractivity: 69.7997 cm^3
• Polarizability: 24.776033 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• 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): C12H9ClF3N3O

DETAILS

Sigma Aldrich - 34364

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

Toronto Research Chemicals - N684500

Pesticide.

REFERENCES

• El-Nahhal, Y., et al.: J. Agric. Food Chem., 46, 3305 (1998)