(±)-2-(1-Methylpropyl)-4,6-Dinitrophenol
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Basic Info
| Common Name | (±)-2-(1-Methylpropyl)-4,6-Dinitrophenol(F05570) |
| 2D Structure | |
| Description | Acaricide and weed killer (±)-2-(1-Methylpropyl)-4,6-dinitrophenol belongs to the family of Nitrophenols and Derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms. |
| FRCD ID | F05570 |
| CAS Number | 88-85-7 |
| PubChem CID | 6950 |
| Formula | C10H12N2O5 |
| IUPAC Name | 2-butan-2-yl-4,6-dinitrophenol |
| InChI Key | OWZPCEFYPSAJFR-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 |
| Canonical SMILES | CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] |
| Isomeric SMILES | CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] |
| Synonyms |
Sparic
DINOSEB
Butaphene
2-sec-Butyl-4,6-dinitrophenol
88-85-7
Basanite
Hivertox
Caldon
Dibutox
Kiloseb
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Nitrophenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dinitrophenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Dinitrophenol - Nitrobenzene - Phenylpropane - Nitroaromatic compound - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.215 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 298 |
| Monoisotopic Mass | 240.075 |
| Exact Mass | 240.075 |
| XLogP | 3.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Cucurbits-Inedible Peel | Britain | 0.05mg/kg | |||
| Other Small Fruit & Berries (Other Than Wild) | Britain | 0.05mg/kg | |||
| Japanese Persimmon | Japan | 0.05ppm | |||
| Citrus fruits | 0110000 | European Union | 0.02* | 30/12/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.02* | 30/12/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.02* | 30/12/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.02* | 30/12/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.02* | 30/12/2015 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.02* | 30/12/2015 | |
| Others (2) | 0110990 | European Union | 0.02* | 30/12/2015 | |
| Tree nuts | 0120000 | European Union | 0.05* | 30/12/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.05* | 30/12/2015 | |
| Brazil nuts | 0120020 | European Union | 0.05* | 30/12/2015 | |
| Cashew nuts | 0120030 | European Union | 0.05* | 30/12/2015 | |
| Chestnuts | 0120040 | European Union | 0.05* | 30/12/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.05* | 30/12/2015 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.05* | 30/12/2015 | |
| Macadamias | 0120070 | European Union | 0.05* | 30/12/2015 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.05* | 30/12/2015 | |
| Pistachios | 0120100 | European Union | 0.05* | 30/12/2015 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
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| Occurrence and risk assessment of phthalate esters (PAEs) in vegetables and soilsof suburban plastic film greenhouses. | Sci Total Environ | 2015 Aug 1 | 25863503 |
| Intake estimates of phthalate esters for South Delhi population based on exposuremedia assessment. | Environ Pollut | 2014 Jun | 24657605 |
| Transfer of eight phthalates through the milk chain--a case study. | Environ Int | 2013 Jan | 23138015 |
| [Use of the analytical method LC-MS/MS for finding dinoseb and dinoterb inagricultural products, livestock products and seafood]. | Shokuhin Eiseigaku Zasshi | 2013 | 23470868 |
| Toxicologically relevant phthalates in food. | EXS | 2012 | 22945567 |
| Prenatal developmental toxicity of gavage or feeding doses of 2-sec-butyl-4,6-dinitrophenol in rats. | Reprod Toxicol | 2010 Jun | 20132881 |
| Atmospheric pressure glow discharge desorption mass spectrometry for rapidscreening of pesticides in food. | Rapid Commun Mass Spectrom | 2008 Sep | 18697232 |
| [Distribution of phthalic acid esters in agricultural soils in typical regions ofGuangdong Province]. | Ying Yong Sheng Tai Xue Bao | 2007 Oct | 18163315 |
| Internal phthalate exposure over the last two decades--a retrospective humanbiomonitoring study. | Int J Hyg Environ Health | 2007 May | 17400024 |
| Quantitative analysis of six pesticides in fruits by capillaryelectrophoresis-electrospray-mass spectrometry. | Electrophoresis | 2005 Apr | 15759305 |
| Supernumerary lumbar rib: manifestation of basic alteration in embryonicdevelopment of ribs. | J Appl Toxicol | 1996 Mar-Apr | 8935784 |
| Determination of N-nitrosodiethanolamine in dinoseb formulations by massspectrometry and thermal energy analyzer detection. | J Assoc Off Anal Chem | 1987 Sep-Oct | 3680110 |