Methyl-o-sulfamoylbenzoat
Benzoic acid, 2-(aminosulfonyl)-, methyl ester
Grundinformationen
- CAS
57683-71-3- Standard-SMILES
COC(=O)c1ccccc1S(N)(=O)=O- InChIKey
VSOOBQALJVLTBH-UHFFFAOYSA-N- Summenformel
- C8H9NO4S
- Durchschnittliche Molmasse
- 215,23 g/mol
- Monoisotopische Masse
- 215,02522877
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Benzoic acid, 2-(aminosulfonyl)-, methyl ester
- IUPAC
- methyl 2-sulfamoylbenzoate
- Lokaler Name
- Methyl-o-sulfamoylbenzoat
- Englischer Name
- 2-Carbomethoxybenzenesulfonamide
- Summenformel
- C8H9NO4S
- Molmasse
- 215.23
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 306
Experimentelle und physikochemische Eigenschaften
Pesticides
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
LogP0.01
Physical DescriptionCBI; Other Solid
Physikochemische Eigenschaften
- Schmelzpunkt
- 126 · 126-128 °C (lit.)
- Siedepunkt
- 401.4 · 401.4±47.0 °C(Predicted)
- Dichte
- 1.377 · 1.377±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 9.65 · 9.65±0.60(Predicted)
- Farbe
- 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)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29350090
- RTECS-Nr.
- DH6830000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
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
Anwendungen
VerwendenMethyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Zugehörige Reaktionen
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