CAS 81303-65-3 4-(Ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid (HCID 25247567)

기본 정보

CAS: 81303-65-3
표준 SMILES: CCOC(=O)c1cnn(C)c1C(=O)O
InChIKey: INIPCPYOESSJQP-UHFFFAOYSA-N
분자식: C8H10N2O4
평균 분자량: 198.18 g/mol
단동위원소 질량: 198.0640568

이름 및 식별자

우선 이름: 4-(Ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 4-ethoxycarbonyl-1-methylpyrazole-5-carboxylic acid
현지명: 4-에틸수소1-메틸-1h-피라졸-4,5-디카르복실레이트
영어명: 4-Ethyl hydrogen 1-methyl-1h-pyrazole-4,5-dicarboxylate , 97%
분자식: C8H10N2O4
분자량: 198.18

이름 및 동의어

4-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid81303-65-3DTXSID30649466RefChem:516044DTXCID50600216695-266-3MFCD094734744-ethoxycarbonyl-2-methylpyrazole-3-carboxylic acid2-Methyl-2H-pyrazole-3,4-dicarboxylic acid 4-ethyl ester4-Ethoxycarbonyl-2-methyl-pyrazole-3-carboxylic acidPS-19926Z1198220622

이름 더 보기

4-에틸수소1-메틸-1h-피라졸-4,5-디카르복실레이트-Ethyl hydrogen 1-methyl-1h-pyrazole-4,5-dicarboxylate1-Methyl-1H-pyrazole-4,5-dicarboxylic acid 4-ethyl ester1H-Pyrazole-4,5-dicarboxylic acid, 1-methyl-, 4-ethyl ester4-Ethyl hydrogen 1-methyl-1h-pyrazole-4,5-dicarboxylate , 97%4-Ethyl hydrogen 1-methyl-1h-pyrazole-4,5-dicarboxylate , 97%

4-(ethoxycarbonyl)-1-methylpyrazole-5-carboxylic acid4-ETHYL HYDROGEN 1-METHYL-1H-PYRAZOLE-4,5-DICARBOXYLATESCHEMBL1458454CHEBI:194775INIPCPYOESSJQP-UHFFFAOYSA-NGDA30365SBB024859STK351803

데이터베이스 식별자

CAS: 81303-65-3
PubChem CID: 25247567
DTXSID: DTXSID30649466
ChEBI: CHEBI:194775
EC Number: 695-266-3

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 81.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 243

물리화학적 성질

끓는 점: 379.6 · 379.6±27.0 °C(Predicted)
밀도: 1.36 · 1.36±0.1 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 2.2 · 2.20±0.37(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): 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.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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.