Benzoic acid, 2-(aminosulfonyl)-, methyl ester (HCID 42546)

개요

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.

이름 및 식별자

우선 이름: Benzoic acid, 2-(aminosulfonyl)-, methyl ester
IUPAC: methyl 2-sulfamoylbenzoate
영어명: 2-Carbomethoxybenzenesulfonamide
분자식: C8H9NO4S
분자량: 215.23

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

CAS: 57683-71-3
PubChem CID: 42546
DTXSID: DTXSID9074062
ChEMBL: CHEMBL148680
ChEBI: CHEBI:83512
EC Number: 260-903-2
Nikkaji: J64.454D

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 94.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 306

실험 및 물리화학적 성질

Pesticides · 2건

Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

LogP0.01

Physical DescriptionCBI; Other Solid

물리화학적 성질

녹는점: 126 · 126-128 °C (lit.)
끓는 점: 401.4 · 401.4±47.0 °C(Predicted)
밀도: 1.377 · 1.377±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 9.65 · 9.65±0.60(Predicted)
색상: 흰색에서 거의 흰색
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
NIST: 2 · Methyl 2-(aminosulfonyl)benzoate(57683-71-3)
EPA: 2 · Benzoic acid, 2-(aminosulfonyl)-, methyl ester (57683-71-3)

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DH6830000
HS 번호: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

U.S. Production2023: 75,000 - <500,000 lb

Industry UsesIntermediate

Use Classification · 2건

Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information · 2건

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzoic acid, 2-(aminosulfonyl)-, methyl ester: ACTIVE

응용 분야

용도Methyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.

상·하류 제품 정보

상류 원료

하류 제품

Tribenuron methyl 안식향산메틸 Benzoic acid, 2-[(dimethylamino)sulfonyl]-, methyl ester

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

추가 설명

정의ChEBI: A benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl.