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

HCID 184292

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 110964-79-9
표준 SMILES: CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N
분자식: C8H7NO6S
평균 분자량: 245.21 g/mol
단동위원소 질량: 244.99940794

이름 및 식별자

우선 이름: Benzoic acid, 4-(methylsulfonyl)-2-nitro-
IUPAC: 4-methylsulfonyl-2-nitrobenzoic acid
영어명: 2-Nitro-4-methylsulfonylbenzoic acid
분자식: C8H7NO6S
분자량: 245.21

이름 및 동의어

4-(methylsulfonyl)-2-nitrobenzoic acid2-nitro-4-methylsulfonylbenzoic acid4-methylsulfonyl-2-nitrobenzoic acidBenzoic acid, 4-(methylsulfonyl)-2-nitro-EC 601-017-1RefChem:565929601-017-1110964-79-92-nitro-4-(methylsulfonyl)benzoic acidMFCD019412994-(methylsulphonyl)-2-nitrobenzoic acid4-(methylsulfonyl)-2-nitrobenzoicacid

이름 더 보기

4-(MethylsulfoRARECHEM AL BE 1440Phloroglucinol Impurity 1372-Nitro-4-methylsulfonylbenzoicaciO-Nitro-P-Methylsulfonyl Benzoic AcidBenzoicacid, 4-(methylsulfonyl)-2-nitro-

AKOS0158524914-methylsulphonyl-2-nitrobenzoic acidEN300-2130304-methanesulfonyl-2-nitrobenzoic acid4-methylsulfonyl-2-nitro-benzoic Acidmesotrione TP1BCP142631-PIPERIDIN

데이터베이스 식별자

CAS: 110964-79-9
PubChem CID: 184292
DTXSID: DTXSID0074639
UNII: J4SJH38VPA
EC Number: 601-017-1
Nikkaji: J416.787B

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 126 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 392

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 211 · 211-212
끓는 점: 497.8 · 497.8±45.0 °C(Predicted)
밀도: 1.576 · 1.576
증기압: 0 Pa · 0Pa at 25℃
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 1.51 · 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: -0.52 at · -0.52 at 22℃ and pH2.4-2.8
표면장력: 72.7 mN/m · 72.7mN/m at 1g/L and 20℃
EPA: 4 · Benzoic acid, 4-(methylsulfonyl)-2-nitro- (110964-79-9)

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (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.

유해성 정보

Regulatory Information · 3건

Commission Regulation No 844/2012

PMN - 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 CategoriesSkin Sens. 1 (96.4%)

안전 데이터

tsca: TSCA listed
HS 번호: 2916399090
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzoic acid, 4-(methylsulfonyl)-2-nitro-: ACTIVE

응용 분야

용도4-Methylsulfonyl-2-nitrobenzoic acid is a metabolite of Mesotrione.

상·하류 제품 정보

상류 원료

공급사100 곳

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

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