5-페닐-1H-피라졸-3-카르복실산메틸에스테르

methyl 3-phenyl-1H-pyrazole-5-carboxylate

HCID 644585

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 56426-35-8
표준 SMILES: COC(=O)c1cc(-c2ccccc2)n[nH]1
InChIKey: ROXAFVODFXYSFO-UHFFFAOYSA-N
분자식: C11H10N2O2
평균 분자량: 202.21 g/mol
단동위원소 질량: 202.07422757

이름 및 식별자

우선 이름: methyl 3-phenyl-1H-pyrazole-5-carboxylate
IUPAC: methyl 3-phenyl-1H-pyrazole-5-carboxylate
현지명: 5-페닐-1H-피라졸-3-카르복실산메틸에스테르
영어명: 5-Phenyl-1H-pyrazole-3-carboxylic acid methyl ester
분자식: C11H10N2O2
분자량: 202.21

이름 및 동의어

methyl 3-phenyl-1H-pyrazole-5-carboxylate56426-35-8DTXSID50349390RefChem:815634DTXCID50300461963-824-8methyl 5-phenyl-1H-pyrazole-3-carboxylate856061-37-55-Phenyl-1H-pyrazole-3-carboxylic acid methyl esterMFCD007819771H-Pyrazole-3-carboxylic acid, 5-phenyl-, methyl esterMethyl3-phenyl-1H-pyrazole-5-carboxylate

이름 더 보기

5-페닐-1H-피라졸-3-카르복실산메틸에스테르AKOS B024669ART-CHEM-BB B024669TIMTEC-BB SBB009683Methyl-3-phenyl-1H-pyrazol-5-carboxylate3-(Methoxycarbonyl)-5-phenyl-1H-pyrazole5-phenyl-1H-pyrazole-3-carboxylic acid Methyl este3-(Methoxycarbonyl)-5-phenyl-1H-pyrazole, [3-(Methoxycarbonyl)-1H-pyrazol-5-yl]benzene

MLS-0023692.0001MFCD00208415BAS 06491662TimTec1_008484MLS000076632SCHEMBL6460995-Phenyl-2H-pyrazole-3-carboxylic acid methyl estercid_644585

데이터베이스 식별자

CAS: 56426-35-8
PubChem CID: 644585
DTXSID: DTXSID50349390
ChEMBL: CHEMBL1493025
EC Number: 963-824-8
Nikkaji: J2.467.969A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 55 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 227

물리화학적 성질

녹는점: 180 · 180~182℃
끓는 점: 422 · 422.0±33.0 °C(Predicted)
밀도: 1.1085 g/cm3 · 1.1085 g/cm3(Temp: 19.1 °C)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 10.56 · 10.56±0.10(Predicted)
InChI: InChI=1S/C11H10N2O2/c1-15-11(14)10-7-9(12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)
InChIKey: ROXAFVODFXYSFO-UHFFFAOYSA-N
SMILES: N1C(C2=CC=CC=C2)=CC(C(OC)=O)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2933199090
hazard_code: Xi

화학 및 산업

상·하류 제품 정보

상류 원료

3-Butenoic acid, 2-diazo-4-phenyl-, methyl ester, (3E)-메틸2,4-디옥소-4-페닐부타노에이트

하류 제품

1-메틸-3-페닐-1H-피라졸-5-카르복실산

공급사46 곳

杭州鸿喜生物医药科技有限公司18989489206 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

南京翔睿科技有限公司021-021-00000000 15715199582

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

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

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