2-(アミノスルホニル)安息香酸メチル
Benzoic acid, 2-(aminosulfonyl)-, methyl ester
基本情報
- CAS
57683-71-3- 標準SMILES
COC(=O)c1ccccc1S(N)(=O)=O- InChIKey
VSOOBQALJVLTBH-UHFFFAOYSA-N- 分子式
- C8H9NO4S
- 平均分子量
- 215.23 g/mol
- 単同位体質量
- 215.02522877
概要
2-aminosulfonyl-benzoic acid methyl ester is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a methyl ester, a sulfonamide and a benzoate ester.
名称と識別子
- 優先名称
- Benzoic acid, 2-(aminosulfonyl)-, methyl ester
- IUPAC
- methyl 2-sulfamoylbenzoate
- 現地名
- 2-(アミノスルホニル)安息香酸メチル
- 英語名
- 2-Carbomethoxybenzenesulfonamide
- 分子式
- C8H9NO4S
- 分子量
- 215.23
名称と別名
Methyl 2-(aminosulfonyl)benzoateMethyl o-sulphamoylbenzoateBenzoic acid, 2-(aminosulfonyl)-, methyl esterEINECS 260-903-2BENZOIC ACID, 2-SULFAMOYL-, METHYL ESTERBRN 27286110-11-00-00377 (Beilstein Handbook Reference)RefChem:565444260-903-257683-71-3methyl 2-sulfamoylbenzoate2-Carbomethoxybenzenesulfonamide
名称をさらに表示
2-(アミノスルホニル)安息香酸メチル2-アミノスルホニル安息香酸メチル2-スルファモイル安息香酸メチルo-カルボメトキシベンゼンスルホンアミド2-スルホンアミド安息香酸メチルオルト-スルファモイル安息香酸メチル2-カルボメトキシベンゼンスルホンアミドO-スルファモイル安息香酸メチルメチル 2-スルファモイルベンゾアートMethyl 2-(AminosulfoTribenuron Impurity 2METHYL O-SULFAMOYLBENZOATE2-Carbomethoxy SulfonamideMethyl 2-(AMinosulfonyl)ben
(2-Methoxycarbonyl)benzene sulfonamide2-Sulfamoylbenzoic acid methyl esterMFCD000098082-aminosulfonyl-benzoic acid methyl esterpropoxycarbazone TP1Methyl 2-Sulfonamidobenzoate2-(Aminosulfonyl)benzoic Acid Methyl EsterCHEMBL148680
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 94.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 306
実験および物理化学的性質
Pesticides
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
LogP0.01
Physical DescriptionCBI; Other Solid
物理化学的性質
- 融点
- 126 · 126-128 °C (lit.)
- 沸点
- 401.4 · 401.4±47.0 °C(Predicted)
- 比重(密度)
- 1.377 · 1.377±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 9.65 · 9.65±0.60(Predicted)
- 色
- White to Almost white
- InChI
- InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
- InChIKey
- VSOOBQALJVLTBH-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=CC=C1S(N)(=O)=O
- CAS データベース
- 57683 · 57683-71-3(CAS DataBase Reference)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Benzoic acid, 2-(aminosulfonyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-(aminosulfonyl)-, methyl ester 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.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH6830000
- hs_code
- 29350090
- risk_code
- 36/37/38
- 化審法
- (3)-2110
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesIntermediate
Use Classification
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzoic acid, 2-(aminosulfonyl)-, methyl ester: ACTIVE
応用分野
用途有機合成原料。
使用Methyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.
上流・下流製品情報
上流原料
関連反応
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