Benzoic acid, 2-(aminosulfonyl)-, methyl ester
Basic information
- CAS
57683-71-3- Standard SMILES
COC(=O)c1ccccc1S(N)(=O)=O- InChIKey
VSOOBQALJVLTBH-UHFFFAOYSA-N- Molecular formula
- C8H9NO4S
- Average molar mass
- 215.23 g/mol
- Monoisotopic mass
- 215.02522877
Overview
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.
Names & identifiers
- Preferred name
- Benzoic acid, 2-(aminosulfonyl)-, methyl ester
- IUPAC
- methyl 2-sulfamoylbenzoate
- English name
- 2-Carbomethoxybenzenesulfonamide
- Molecular formula
- C8H9NO4S
- Molecular weight
- 215.23
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
57683-71-3
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 306
Experimental & physicochemical properties
Pesticides
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
LogP0.01
Physical DescriptionCBI; Other Solid
Physicochemical properties
- Melting point
- 126 · 126-128 °C (lit.)
- Boiling point
- 401.4 · 401.4±47.0 °C(Predicted)
- Density
- 1.377 · 1.377±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 9.65 · 9.65±0.60(Predicted)
- color
- 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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH6830000
- hs_code
- 29350090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
Chemistry & industry
Uses & manufacturing
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
Applications
UsesMethyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.
UsesMethyl 2-Sulfamoylbenzoate is a building block used in various synthetic preparations. It is also classified as a pollutant found in a municipal wastewater treatment plant.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
10 records
Compound notes
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