2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 157490
• Molecular Formular: C19H15FN2O4
• Molecular Mass: 354.3318032
• Monoisotopic Mass: 354.10158519
• SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N1C(=O)C2=C(C1=O)CCCC2
• Canonical SMILES: C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2
• InChI: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
• InChIKey: FOUWCSDKDDHKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: flumioxazin
• Synonyms: 2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propyn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione; Flumizin; Guillotine; Pledge; Flumioxazin; 2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione; Flumioxazine; Flumioxazin; 2-[7-氟代-3,4-二氢-3-氧代-4-(2-丙炔基)-2H-1,4-苯并噁嗪-6-基]-4,5,6,7-四氢-1H-异吲哚-1,3(2H)-二酮; 氟氯苯菊酯; 丙炔氟草胺

Database IDs

• CAS Number: 103361-09-7
• MDL Number: MFCD01754256
• PubChem SID: 162251627
• PubChem CID: 92425

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4784484
• LogD (pH = 7.4): 1.4784629
• Log P: 1.4784632
• Molar Refractivity: 89.8193 cm^3
• Polarizability: 33.6587 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360D-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H15FN2O4

DETAILS

Sigma Aldrich - 32525

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

Toronto Research Chemicals - F500470

Herbicide.

REFERENCES

• Walker, L., et al.: J. Environ. Horticulture, 28, 8 (2010)
• Meyers, S., et al.: Weed Technol., 24, 495 (2010)