CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | White to tan powder; Aqueous solution: clear pale yellow to dark green liquid; [HSDB] |
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Color/Form | Clear, slightly viscous, pale yellow to dark green aqueous liquid |
Odor | Slight ammonical odor |
Melting Point | 171 °C |
Solubility | In acetone 3.39, dimethyl sulfoxide 47.1, hexane 0.00095, methanol 10.5, dichloromethane 8.72, toluene 0.180 (25 °C, all in g/100 mL) |
Density | 0.34 g/mL |
Vapor Pressure | VP: <0.013 mPa at 60 °C |
LogP | log Kow = 0.22 |
Stability/Shelf Life | Stable for at least 2 yr at 25 °C, 1 yr at 37 °C, & 3 months at 45 °C. Stable in aqueous media at pH 5-pH 9 in the dark; avoid storage >45 °C. In solution, the acid is decomposed in simulated sunlight; DT50 6 days at pH 5-pH 9. |
Decomposition | In solution, the acid is decomposed in simulated sunlight; DT50 6 days at pH 5-pH 9. |
Corrosivity | Corrosive to iron, mild steel, and brass, but not to #304 stainless steel |
Dissociation Constants | pKa = 1.81 |
Collision Cross Section | 157.81 Ų [M+H]+ [CCS Type: DT, Method: stepped-field] |
Other Experimental Properties | Stable for at least 2 yrs at 25 °C, 1 year at 37 °C, and 3 months at 45 °C. Stable in aqueous media at pH 5 to pH 9 in the dark... In solution, the acid is decomposed in simulated sunlight |
Chemical Classes | Pesticides -> Herbicides, Imidazolinone |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H319:Serious eye damage/eye irritation |
Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P337+P313:IF eye irritation persists: Get medical advice/attention. |
COMPUTED DESCRIPTORS
Molecular Weight | 261.28 g/mol |
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XLogP3 | 1.2 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 5 |
Rotatable Bond Count | 3 |
Exact Mass | 261.11134135 g/mol |
Monoisotopic Mass | 261.11134135 g/mol |
Topological Polar Surface Area | 91.6 Ų |
Heavy Atom Count | 19 |
Formal Charge | 0 |
Complexity | 433 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is a member of pyridines, a member of imidazolines, an imidazolone and a pyridinemonocarboxylic acid.