Benzoic acid, 2-(aminosulfonyl)-, methyl ester
기본 정보
- CAS
57683-71-3- 표준 SMILES
COC(=O)c1ccccc1S(N)(=O)=O- InChIKey
VSOOBQALJVLTBH-UHFFFAOYSA-N- 분자식
- C8H9NO4S
- 평균 분자량
- 215.23 g/mol
- 단동위원소 질량
- 215.02522877
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
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 94.8 Ų
- 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
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)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
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
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
응용 분야
용도Methyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.
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