4-ジクロロアセチル-3,4-ジヒドロ-3-メチル-2H-1,4-ベンゾオキサジン

Benoxacor

HCID 62306CAS 98730-04-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1COc2ccccc2N1C(=O)C(Cl)Cl
InChIKey: PFJJMJDEVDLPNE-UHFFFAOYSA-N
分子式: C11H11Cl2NO2
平均分子量: 260.11 g/mol
単同位体質量: 259.01668395

概要

Benoxacor is a benzoxazine.

名称と識別子

優先名称: Benoxacor
IUPAC: 2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
現地名: 4-ジクロロアセチル-3,4-ジヒドロ-3-メチル-2H-1,4-ベンゾオキサジン
英語名: Benoxacor
分子式: C11H11Cl2NO2
分子量: 260.12

名称と別名

BENOXACOR98730-04-2UAI2652GEVDTXSID30295722,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanoneEthanone, 2,2-dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)-CGA-154281DTXCID8095724-(dichloroacetyl)-3,4-dihydro-3-methyl-2h-1,4-benzoxazineRefChem:117017619-372-6BRN 4190275

名称をさらに表示

ベノキサコル4-ジクロロアセチル-3,4-ジヒドロ-3-メチル-2H-1,4-ベンゾオキサジンベノキサコール標準品ベノキサコールベノキサコール STANDARDベノキサコール Standard, 100 µg/mL in MeOH2,2-ジクロロ-1-(3-メチル-3,4-ジヒドロ-2H-1,4-ベンゾオキサジン-4-イル)エタン-1-オンSOFITprimextrasBRN4190275BRN-4190275Benoxacor 10BENOXACOR, 96%TCBENOXACOR STANDARD

CGA 154 2812,2-dichloro-1-(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)ethanoneMFCD013118202H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl-2,2-dichloro-1-(3-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-1-ethanone2,2-dichloro-1-(3-methyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)ethan-1-oneBenoxacor [ISO]Benoxacor [ISO]

データベース識別子

CAS: 98730-04-2
PubChem CID: 62306
DTXSID: DTXSID3029572
ChEMBL: CHEMBL2269059
ChEBI: CHEBI:3016
UNII: UAI2652GEV
EC Number: 619-372-6
Nikkaji: J438.573J

物性

構造計算による物性

XLogP: 2.8
極性表面積: 29.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 273

実験および物理化学的性質

PesticidesPesticide (Benoxacor) -> USDA PDB

Physical DescriptionLarge Crystals; Liquid; Other Solid

物理化学的性質

融点: 105 · 105-107°
沸点: 240 °C · 240°C (rough estimate)
比重(密度): 1.3416 · 1.3416 (rough estimate)
蒸気圧: 0.002 Pa · 0.002Pa at 25℃
屈折率: 1.607 · 1.6070 (estimate)
闪点: 107 °C · >107 °C
貯蔵温度: 0 · 0-6°C
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
外見: Solid
酸解離定数(Pka): 1.2 · 1.20±0.40(Predicted)
色: ペールブラウンからライトブラウン
水溶解度: 38 mg/L · 38mg/L at 25℃
BRN: 4190275 · 4190275
Henry's Law Constant: 1.3 · 1.3×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
主な用途: 農業環境
InChI: 1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
InChIKey: PFJJMJDEVDLPNE-UHFFFAOYSA-N
SMILES: CC1COc2ccccc2N1C(=O)C(Cl)Cl
LogP: 2.6 at · 2.6 at 25℃
CAS データベース: 98730 · 98730-04-2(CAS DataBase Reference)
NISTの化学物質情報: Benoxacor(98730-04-2)
EPAの化学物質情報: Benoxacor (98730-04-2)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H317 (82%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P317, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 211 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Ethanone, 2,2-dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 2,2-dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 20-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/28351

Hazard Classes and CategoriesSkin Sens. 1 (82%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: DM3029000
毒性: LD50 (mg/kg): >5000 orally in rats; >2010 dermally in rabbits; LC50 in rats (mg/l): >2000 by inhalation (Fed. Regist.)
hs_code: 29349990
Hazard Classifications: Aquatic Chronic 1Skin Sens. 1
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

U.S. Production2023: 1,000,000 - <5,000,000 lb

Consumer UsesSoil amendments (fertilizers)

Industry UsesSoil amendments (fertilizers)

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Ethanone, 2,2-dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)-: ACTIVE

応用分野

使用Herbicide safener.

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