2-(propan-2-yloxy)phenyl N-methylcarbamate

• ChemBase ID: 129132
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CC(C)Oc1ccccc1OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1ccccc1OC(C)C
• InChI: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
• InChIKey: ISRUGXGCCGIOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)phenyl N-methylcarbamate
• IUPAC Traditional name: rhoden
• Synonyms: Propoxur; 2-(1-Methylethoxy)phenol 1-(N-Methylcarbamate); 2-(1-Methylethoxy)phenyl N-Methylcarbamate; 2-Isopropoxyphenyl N-Methylcarbamate; Arprocarb; Bayer 39007; Bayer B 5122; Baygon G; Blattanex; Blattosep; Bolfo; Boruho; Boruho 50; Brygou; Dalf Dust; ENT 25,671; IPMC; Invisi-Gard; Mrowkozol; NSC 379584; O-(2-Isopropoxyphenyl) N-methylcarbamate; OMS 33; PHC 7; Propotox; Propoxylor; Sendran; Suncide; Tendex; Unden; Propoxur; Propoxur; Baygon®; 残杀威; 残杀威; 残虫畏®

Database IDs

• CAS Number: 114-26-1
• EC Number: 204-043-8
• MDL Number: MFCD00055455
• Beilstein Number: 1879891
• PubChem SID: 162223431; 24899241; 24869180
• PubChem CID: 4944
• ATC CODE: QP53AE02
• CHEMBL: 446060
• KEGG ID: C14334
• Unique Ingredient Identifier: BFH029TL73
• Wikipedia Title: Propoxur

CALCULATED PROPERTIES

• Acid pKa: 14.764101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.086349
• LogD (pH = 7.4): 2.086349
• Log P: 2.086349
• Molar Refractivity: 56.3944 cm^3
• Polarizability: 22.101303 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 84-86°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: FC3150000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-50/53
• Safety Statements: 37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H410
• GHS Precautionary statements: P273-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C11H15NO3

DETAILS

Sigma Aldrich - 45644

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

Sigma Aldrich - PS551

Legal Information
Baygon is a registered trademark of S. C. Johnson & Son, Inc.

Toronto Research Chemicals - P830800

Propoxur is a non-systematic carbamate insecticide. Propoxur is used against a wide range of insects such as fleas, mosquitoes, ants, gypsy moths, and other agricultural pests. Propoxur functions by reversibly inactivating the enzyme acetylcholinesterase

REFERENCES

• Voss, G.: Anzeig. Schaedling., 40, 73 (1967)
• Fraser, J. et al.: J. Sci. Food. Agric., 8 (1967)
• Corbel, V. et al.: Neurotoxicology, 27, 508 (1967)