4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 14770682CAS 127892-62-0

기본 정보

표준 SMILES: CCc1nn(C)c(C(=O)O)c1Cl
InChIKey: NXAIFVHVBHMNJS-UHFFFAOYSA-N
분자식: C7H9ClN2O2
평균 분자량: 188.61 g/mol
단동위원소 질량: 188.0352552

이름 및 식별자

우선 이름: 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid
영어명: 4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
분자식: C7H9ClN2O2
분자량: 188.61

이름 및 동의어

127892-62-04-CHLORO-3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACIDDTXSID60563848RefChem:291632DTXCID70514624836-047-61H-Pyrazole-5-carboxylic acid, 4-chloro-3-ethyl-1-methyl-MFCD084590574-CHLORO-5-ETHYL-2-METHYLPYRAZOLE-3-CARBOXYLIC ACIDSCHEMBL4768937AKOS006291223DS-14982

이름 더 보기

4-chloro-3-Ethyl-1-methyl-1H-Pyrazole-5- carboxylic4-chloro-5-ethyl-2-methyl-3-pyrazolecarboxylic acid1-Methyl-3-ethyl-4-chloro-5-pyrazole carboxylic acid4-CHLORO-3-ETHYL-1-METHYL PYRAZOLE-5-CARBOXYLIC ACID4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxylicaciEthyl 4-chloro-5-ethyl-1-methyl- 1H-pyrazole-3-carboxylic acid

C3644CL 810,728CS-0094006EN300-373834F16455FT-0762630AMY224-chloro-5-ethyl-2-methyl-pyrazole-3-carboxylic acid

데이터베이스 식별자

CAS: 127892-62-0
PubChem CID: 14770682
DTXSID: DTXSID60563848
EC Number: 836-047-6
Nikkaji: J364.778A

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 188

물리화학적 성질

녹는점: 164 °C · 164 °C
끓는 점: 339.5 · 339.5±42.0 °C(Predicted)
밀도: 1.4 · 1.40±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨, 가열), 메탄올(약간 용해됨)
산도 계수 (pKa): 1.9 · 1.90±0.38(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C7H9ClN2O2/c1-3-4-5(8)6(7(11)12)10(2)9-4/h3H2,1-2H3,(H,11,12)
InChIKey: NXAIFVHVBHMNJS-UHFFFAOYSA-N
SMILES: N1(C)C(C(O)=O)=C(Cl)C(CC)=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

안전 데이터

HS 번호: 2933.19.9000

화학 및 산업

용도 및 제조

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

응용 분야

용도4-Chloro-3-ethyl-1-methyl-1H-pyrazole-5-formic Acid is a useful reagent for the synthesis of anti-microbial compounds.

공급사50 곳

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

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

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

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