2-메틸포닐-4-트리플루오로메틸렌벤즈산
2-Methylsulfonyl-4-trifluoromethylbenzoic acid
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기본 정보
- CAS
142994-06-7- 표준 SMILES
CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)O- InChIKey
OGYBDKOCZVSHQI-UHFFFAOYSA-N- 분자식
- C9H7F3O4S
- 평균 분자량
- 268.21 g/mol
- 단동위원소 질량
- 268.00171436
이름 및 식별자
- 우선 이름
- 2-Methylsulfonyl-4-trifluoromethylbenzoic acid
- IUPAC
- 2-methylsulfonyl-4-(trifluoromethyl)benzoic acid
- 현지명
- 2-메틸포닐-4-트리플루오로메틸렌벤즈산
- 영어명
- 2-METHYLSULFONYL-4-TRIFLUOROMETHYL BENZOIC ACID
- 분자식
- C9H7F3O4S
- 분자량
- 268.21
이름 및 동의어
142994-06-72-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid2-METHYLSULFONYL-4-TRIFLUOROMETHYLBENZOIC ACIDBenzoic acid, 2-(methylsulfonyl)-4-(trifluoromethyl)-2-methanesulfonyl-4-(trifluoromethyl)benzoic acid5W8IAI1FONRPA-203328DTXSID30869925RPA 203328RefChem:476277DTXCID40817816604-325-4
이름 더 보기
2-메틸포닐-4-트리플루오로메틸렌벤즈산Isoxaflutole Metabolite RPA 203328Methylsulfonyl-4-trifluoromethylbenzoic Acid2-(methyldioxo-λ6-sulfanyl)-4-(trifluoromethyl)benzoic acid
2-methylsulfonyl-4-(trifluoromethyl)benzoic acidMFCD090377742-METHYLSULFONYL-4-TRIFLUOROMETHYL BENZOIC ACIDIsoxaflutole-benzoic acidUNII-5W8IAI1FONBenzoic acid, 2-(methylsulfonyl)-4-(trifluoromethyl)-; 2-Methylsulfonyl-4-trifluoromethylbenzoic acid; AE B197555; RPA 2033282-(Methylsulfonyl)-4-(trifluoromethyl)benzoicacidSCHEMBL2228176
데이터베이스 식별자
- CAS
142994-06-7- PubChem CID
- 18466533
- DTXSID
DTXSID30869925- UNII
- 5W8IAI1FON
- EC Number
- 604-325-4
- Nikkaji
- J1.429.467H
물성
구조 계산 물성보충 중
- XLogP
- 1.6
- 극성 표면적
- 79.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 395
실험 및 물리화학적 성질
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide degradation product
물리화학적 성질
- 녹는점
- 98 oC · >98oC (dec.)
- 끓는 점
- 416.6 · 416.6±45.0 °C(Predicted)
- 밀도
- 1.513 · 1.513
- 저장 조건
- 2 · 2-8°C
- 용해도
- Chloroform (Slightly, Heated), DMSO (Slightly, Heated, Sonicated)
- 산도 계수 (pKa)
- 2.02 · 2.02±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 미색부터 밝은 베이지까지
- 안정성
- 흡습성
- InChI
- InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
- InChIKey
- OGYBDKOCZVSHQI-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C(F)(F)F)C=C1S(C)(=O)=O
- EPA
- 2 · 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid (142994-06-7)
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationCommission Regulation No 844/2012
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
독성 정보
USGS Health-Based Screening Levels for Evaluating Water-Quality
Isoxaflutole acid metabolite RPA 203328
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
안전 데이터
- HS 번호
- 2918999090
화학 및 산업
용도 및 제조
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
응용 분야
용도2-Methylsulfonyl-4-trifluoromethylbenzoic acid is a Benzoic acid (B203900) derivative and is also a metabolite of Isoxaflutole (I918140), a herbicide used for the control of broadleaf and grass weeds in corn and sugarcane crops.
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