アシフルオルフェン標準品
Acifluorfen
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基本情報
- CAS
50594-66-6- 標準SMILES
O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]- InChIKey
NUFNQYOELLVIPL-UHFFFAOYSA-N- 分子式
- C14H7ClF3NO5
- 平均分子量
- 361.65 g/mol
- 単同位体質量
- 360.99648466
概要
Acifluorfen is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, a monocarboxylic acid, an aromatic ether, a C-nitro compound, an organochlorine compound and an organofluorine compound.
名称と識別子
- 優先名称
- Acifluorfen
- IUPAC
- 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
- 現地名
- アシフルオルフェン標準品
- 英語名
- Acifluorfen
- 分子式
- C14H7ClF3NO5
- 分子量
- 361.66
名称と別名
Acifluorfen50594-66-6AcifluorfeneTackle5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoic acid5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid5-(2-Chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acidDTXSID00200222-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acidOI60IB203ABenzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-DTXCID6022
名称をさらに表示
アシフルオルフェン標準品アシフルオルフェンCS_N-11027-250MG_アシフルオルフェンアシフルオルフェン STANDARDアシフルオルフェン Standard, 100 µg/mL in AcCNアシフルオルフェン Standard, 100 µg/mL in MeOHアシフルオルフェン Standard, 1000 µg/mL in MeOH5-[2-クロロ-4-(トリフルオロメチル)フェノキシ]-2-ニトロ安息香酸2-ニトロ-5-[2-クロロ-4-(トリフルオロメチル)フェノキシ]安息香酸2-ニトロ-5-(2-クロロ-4-トリフルオロメチルフェノキシ)安息香酸ppg-847RH-6201MC 10109MC 10978BLAZER(R)Aciuorfen
CHEBI:73172Benzoic acid, 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitro-RefChem:109258256-634-5AcifluorofenC14H7ClF3NO5BlazerAcifluorfen [BSI:ISO]
物性
構造計算による物性補完中
- XLogP
- 3
- 極性表面積
- 92.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 3
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 484
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Pesticide (Acifluorfen) -> USDA PDB
Pesticide
LogP
3.70
4.26
Solubility
0.12 mg/mL at 25 °C
>54.2 [ug/mL] (The mean of the results at pH 7.4)
Melting Point240 °C
Physical DescriptionSolid
Collision Cross Section244.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0020022]
物理化学的性質
- 融点
- 151.5 · 151.5-157°
- 沸点
- 422.4 · 422.4±45.0 °C(Predicted)
- 比重(密度)
- 1.5676 · 1.5676 (estimate)
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
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information2002/2076
Other Safety InformationIMAP assessments - Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute Tox. 4 *
毒性情報
Carcinogen ClassificationNot listed by IARC.
USGS Health-Based Screening Levels for Evaluating Water-Quality
Acifluorfen
49315
Pesticide
80
Value is for acifluorfen, sodium CASRN 6247659
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
- wgk
- 3
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Pesticides used to destroy unwanted vegetation, especially various types of weeds, grasses (POACEAE), and woody plants. Some plants develop HERBICIDE RESISTANCE.
Cellular LocationsMembrane
用途と製造
UsesThis is a man-made compound that is used as a pesticide.
General Manufacturing InformationBenzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-: ACTIVE
上流・下流製品情報
上流原料
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