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Benzoyleneurea
- Iupac Name：1H-quinazoline-2,4-dione
- CAS No.: 86-96-4
- Molecular Weight：162.14544
- Modify Date.: 2022-11-29 04:31
- Introduction:
Benzoyleneurea (CAS 86-96-4) is a chemical compound that appears as a white crystalline powder. Its basic structure consists of a benzene ring attached to a urea group. This compound is insoluble in water, but it can dissolve in organic solvents such as ethanol and acetone. Benzoyleneurea has a melting point of approximately 180-182°C.
Benzoyleneurea has various chemical properties. It is stable under normal conditions and does not readily react with other substances. However, it can undergo thermal decomposition at high temperatures. This compound is also sensitive to light and may undergo photochemical reactions. Benzoyleneurea is not flammable or explosive.
Applicable fields
Benzoyleneurea is commonly used in the field of agriculture as a plant growth regulator. Its mechanism of action involves inhibiting the activity of certain enzymes, which can regulate plant growth and development. This chemical is particularly effective in controlling the growth of weeds and promoting the growth of desired crops.
Storage Conditions
Store in a cool and dry place.
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1. Names and Identifiers
- 1.1 Name
- Benzoyleneurea
- 1.2 Synonyms
(1h,3h)quinazolinedione-2,4 1,2,3,4-Tetrahydro-2,4-dioxoquinazoline 1,2,3,4-Tetrahydroquinazoline-2,4-dione 2,4(1H,3H)-Quinazolinedione 2,4-Dihydroxyquinazoline 2,4-dioxotetrahydroquinazoline 2,4-Quinazolinediol 2,4-quinazolinedione 2-Hydroxy-3,4-dihydroquinazolin-4-one 2-keto-4-quinazolinone Benzouracil NSC 2108 Quinazoline-2,4-dione Quinazolinedione Urea, benzoylene- yT y-Thymine
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- 1.3 CAS No.
- 86-96-4
- 1.4 CID
- 64048
- 1.5 EINECS(EC#)
- 201-712-6
- 1.6 Molecular Formula
- C8H6N2O2 (isomer)
- 1.7 Inchi
- InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
- 1.8 InChIkey
- SDQJTWBNWQABLE-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC=C2C(=C1)C(=O)NC(=O)N2
- 1.10 Isomers Smiles
- C1=CC=C2C(=C1)C(=O)NC(=O)N2
2. Properties
- 2.1 Density
- 1.336
- 2.1 Melting point
- 300℃
- 2.1 Boiling point
- 491.9 °C at 760 mmHg
- 2.1 Refractive index
- 1.565
- 2.1 Flash Point
- 491.9 °C at 760 mmHg
- 2.1 Precise Quality
- 162.04300
- 2.1 PSA
- 65.72000
- 2.1 logP
- 0.21640
- 2.1 Solubility
- ammonium hydroxide: soluble10mg/mL
- 2.2 Λmax
- 217nm(EtOH)(lit.)
- 2.3 Appearance
- white to light pink fluffy powder
- 2.4 Storage
- Ambient temperatures.
- 2.5 Chemical Properties
- white to light pink fluffy powder
- 2.6 Color/Form
- Powder
- 2.7 pKa
- 11.12±0.20(Predicted)
- 2.8 Water Solubility
- ammonium hydroxide: soluble 10mg/mL
- 2.9 StorageTemp
- ??? 避光，密闭保存。
3. Safety and Handling
- 3.1 Safety Statements
- S24/25
- 3.1 WGK Germany
- 2
- 3.1 RTECS
- VA1390000
- 3.1 Safety
-
Moderately toxic by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Safety Statements:
22: ?Do not breathe dust
24: ?Avoid contact with skin
25: ?Avoid contact with eyes
- 3.2 Specification
-
?Benzoyleneurea , its cas register number is 86-96-4. It also can be called Quinazoline-2,4-dione ; 2,4(1H,3H)-Quinazolinedione ; and Quinazoline-2,4-dione . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately. Notes to physician: Treat supportively and symptomatically.
In addition, Benzoyleneurea (CAS NO.86-96-4) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products: hydrogen chloride, carbon monoxide, carbon dioxide.
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- 3.3 Toxicity
-
| 1. |
??? |
ipr-rat LD50:1200?mg/kg
|
??? |
CHTPBA ?? Chimica Therapeutica. 3 (1968),100. |
| 2. |
??? |
ipr-mus LD50:1447?mg/kg
|
??? |
ARZNAD ?? Arzneimittel-Forschung. Drug Research. 12 (1962),1204. |
?Benzoyleneurea (CAS NO.86-96-4) hasn't been listed as a carcinogen by NTP, IARC, ACGIH, or CA Prop 65. And the toxicological properties have not been fully investigated. You can see actual entry in RTECS for complete information.
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4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
86-96-4Total: 97 Synthesis Route
7. Other Information
- 7.0 Mesh Entry Terms
- 2,4(1H,3H)-quinazolinedione
- 7.1 Use Classification
- Environmental transformation -> Pesticide transformation products (metabolite, successor)
8. Computational chemical data
- Molecular Weight: 162.14544g/mol
- Molecular Formula: C8H6N2O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 162.042927438
- Monoisotopic Mass: 162.042927438
- Complexity: 227
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 58.2
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQAAAADAiBmAAxwILAAACIAiVSUACCAAAlAgAIiAEAZMiIIDrA1ZGEIYholSJIyecYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
9. Question & Answer
-
Quinazoline -2,4 (1H, 3H) -Done has a wide range of applications, and its synthesis method has always attracted much attention. This article will introduce its synthesis method to Quinazoline-2,4 (4 ..
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