Benzoic acid, 4-(methylsulfonyl)-2-nitro-

4-(Methylsulfo · RARECHEM AL BE 1440 · Phloroglucinol Impurity 137 · 2-Nitro-4-methylsulfonylbenzoicaci · 2-NITRO-4-METHYLSULFONYLBENZOIC ACID · 4-METHYLSULPHONYL-2-NITROBENZOIC ACID · O-Nitro-P-Methylsulfonyl Benzoic Acid · 4-Methanesulfonyl-2-nitrobenzoic acid

https://huagongshe.com/ko/chemical/184292

Benzoic acid, 4-(methylsulfonyl)-2-nitro- 분자 구조식

식별자 및 물리적 특성

CAS No.	110964-79-9
분자식	C8H7NO6S
평균 분자량	245.21 g/mol
단동위원소 질량	244.99940794 g/mol
SMILES	CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey	QNOUABMNRMROSL-UHFFFAOYSA-N
PubChem CID	184292
EC No.	601-017-1
DTXSID	DTXSID0074639

화학 및 물리적 성질

XLogP	0.7
극성 표면적	126
수소 결합 공여자 수	1
수소 결합 수용자 수	6
회전 가능 결합 수	2
무거운 원자 수	16
형식 전하	0
복잡도	392
농약	Environmental transformation -> Pesticide transformation products (metabolite, successor)
녹는점	211-212
끓는 점	497.8±45.0 °C(Predicted)
밀도	1.576
증기압	0Pa at 25℃
저장 조건	Sealed in dry,Room Temperature
용해도	DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태	고체
pKa(산도 계수)	1.51±0.25(Predicted)
색상	옅은 노랑
InChI	InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey	QNOUABMNRMROSL-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+]([O-])=O
LogP(분배 계수)	-0.52 at 22℃ and pH2.4-2.8
표면장력	72.7mN/m at 1g/L and 20℃
EPA	Benzoic acid, 4-(methylsulfonyl)-2-nitro- (110964-79-9)

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류	WarningH317 (96.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 138 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Commission Regulation No 844/2012PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Cease Manufacture Update: 07-07-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10028
Hazard Classes and Categories	Skin Sens. 1 (96.4%)
TSCA 등재 상태	TSCA listed
관세 코드	2916399090
위험 표시	Xi
위험 참고 사항	Irritant

용도

4-Methylsulfonyl-2-nitrobenzoic acid is a metabolite of Mesotrione.