Pyrazolynate

HCID 42619CAS 58011-68-0

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
InChIKey: ASRAWSBMDXVNLX-UHFFFAOYSA-N
분자식: C19H16Cl2N2O4S
평균 분자량: 439.3 g/mol
단동위원소 질량: 438.02078335

개요

Pyrazolynate is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, a carotenoid biosynthesis inhibitor, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a dichlorobenzene, a member of pyrazoles, an aromatic ketone and a tosylate ester.

이름 및 식별자

우선 이름: Pyrazolynate
IUPAC: [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
영어명: Pyrazolate
분자식: C19H16Cl2N2O4S
분자량: 439.31

이름 및 동의어

PyrazolynatePYRAZOLATE58011-68-0Pyrazolynate [ISO]SW-751SANBIRDBRN 0860937UNII-W6095Q94N61H-Pyrazol-4-ol, 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-, p-toluenesulfonateH-468TW6095Q94N64-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl 4-methylbenzenesulfonate

이름 더 보기

A 544H 468TPryazolatePYRAZOLINATEpyrazolate (jmaf)

Methanone, (2,4-dichlorophenyl)(1,3-dimethyl-5-(((4-methylphenyl)sulfonyl)oxy)-1H-pyrazol-4-yl)-CHEBI:8657A-544DTXSID10581334-(2,4-Dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl toluene-4-sulfonate5-25-02-00093 (Beilstein Handbook Reference)4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl 4-methylbenzene-1-sulfonate(2,4-dichlorophenyl)[1,3-dimethyl-5-[[(4-methylphenyl)sulfonyl]oxy]-1h-pyrazol-4-yl]methanone

데이터베이스 식별자

CAS: 58011-68-0
PubChem CID: 42619
DTXSID: DTXSID1058133
ChEBI: CHEBI:8657
UNII: W6095Q94N6
EC Number: 611-609-1
Nikkaji: J1.089H

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 86.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 28
형식 전하: 0
복잡도: 663

실험 및 물리화학적 성질

LogP3.9

물리화학적 성질

녹는점: 118 · 118~122℃
끓는 점: 610.7 · 610.7±55.0 °C(Predicted)
밀도: 1.2815 · 1.2815 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: 0 · 0-6°C
산도 계수 (pKa): -1.53 · -1.53±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P271, P304+P340, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Not Classified

Warning

유해성 정보

Hazard Classes and Categories · 2건

Acute Tox. 4 (100%)

Acute toxicity (Inhalation: Dusts and mists) - Category 4

안전 데이터

risk_code: 20
hazard_code: Xn
기존화학 물질: KE-10076

화학 및 산업

응용 분야

용도Pyrazolynate is a 4-benzoyl pyrazole molecule used for the selective control of annual and some perennial grass and broadleaf weeds in paddy rice in the Far East (as Sanbird) (20).

상·하류 제품 정보

상류 원료

Pyrazolate 이소프로페닐-2-톨루엔 Ambersep 900, OH form ion-exchange resin 탄산 칼륨 5-pyrrazolone Pyrazolone tert-부틸알코올 파라-톨루엔설폰일 염화물 Alkali Metals, plasma standard solution, Specpure, Ba,Be,Ca,Cs,K,Li,Mg,Na,Rb,Sr, 100μg/ml 클로로벤젠 2,4-디클로로벤조일 클로라이드 1,3-Dimethylpyrazole

공급사24 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

上海毕楷科技有限公司18516304666

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