(3,4-ジクロロフェニル)尿素
Urea, (3,4-dichlorophenyl)-
基本情報
- CAS
2327-02-8- 標準SMILES
NC(=O)Nc1ccc(Cl)c(Cl)c1- InChIKey
CYESCLHCWJKRKM-UHFFFAOYSA-N- 分子式
- C7H6Cl2N2O
- 平均分子量
- 205.04 g/mol
- 単同位体質量
- 203.9857182
概要
Diuron-desdimethyl is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a member of phenylureas and a dichlorobenzene.
名称と識別子
- 優先名称
- Urea, (3,4-dichlorophenyl)-
- IUPAC
- (3,4-dichlorophenyl)urea
- 現地名
- (3,4-ジクロロフェニル)尿素
- 英語名
- 1-(3,4-Dichlorophenyl)urea
- 分子式
- C7H6Cl2N2O
- 分子量
- 205.04
名称と別名
2327-02-8(3,4-DICHLOROPHENYL)UREAdiuron-desdimethylN-(3,4-Dichlorophenyl)urea3,4-DichlorophenylureaUrea, (3,4-dichlorophenyl)-DTXSID2041468BRN 2723039AI3-61325DTXCID0021468CHEBI:83464RefChem:901207
名称をさらに表示
3,4-ジクロロフェニル尿素(3,4-ジクロロフェニル)尿素1-(3,4-ジクロロフェニル)尿素N'-(3,4-ジクロロフェニル)尿素N-(3,4-ジクロロフェニル)尿素1‐(3,4‐ジクロロフェニル)尿素標準品N′-(3,4-ジクロロフェニル)尿素1-(3,4-ジクロロフェニル)尿素標準品Linuron Impurity 1(3,4-dichlorophenyl)-uren'-3,4-dichlorophenylurea1-(3,4-Dichlorophenyl)urea - [D92860]L12472000AL1-(3,4-Dichlorophenyl)urea 10μg/mL
622-620-61-(3,4-Dichlorophenyl)ureaMFCD00025417DidemethyldiuronUrea, N-(3,4-dichlorophenyl)-3,4-DcpuNorlinurondiuron TP2
データベース識別子
- CAS
2327-02-8- PubChem CID
- 16854
- DTXSID
DTXSID2041468- ChEMBL
CHEMBL3182746- ChEBI
CHEBI:83464- EC Number
- 622-620-6
- Nikkaji
- J124.917G
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 55.1 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 177
実験および物理化学的性質
Pesticides
Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide degradation product
LogP2.64
Collision Cross Section135.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041468]
物理化学的性質
- 融点
- 155.6 · 155.6-156.3 °C
- 沸点
- 302.2 · 302.2±32.0 °C(Predicted)
- 比重(密度)
- 1.534 · 1.534
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- DMSO (Slightly), Methanol (Slightly)
- 外見
- Solid
- 酸解離定数(Pka)
- 13.45 · 13.45±0.70(Predicted)
- 色
- White to Off-White
- InChI
- InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
- InChIKey
- CYESCLHCWJKRKM-UHFFFAOYSA-N
- SMILES
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationUrea, (3,4-dichlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
USGS Health-Based Screening Levels for Evaluating Water-Quality
3,4-Dichlorophenylurea
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
用途と製造
Use Classification
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
応用分野
使用Didemethyldiuron acts as a reagent in the synthesis of hydatoin derivatives with anticonvulsant properties. Derivative of Diuron (D494415), a phenyl urea herbicide. Pre-emergent herbicide.
補足説明
定義ChEBI: A member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron.
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