6-(1H)인다졸카르복시산메틸에스테르
methyl 1H-indazole-6-carboxylate
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기본 정보
- CAS
170487-40-8- 표준 SMILES
COC(=O)c1ccc2cn[nH]c2c1- InChIKey
TUSICEWIXLMXEY-UHFFFAOYSA-N- 분자식
- C9H8N2O2
- 평균 분자량
- 176.17 g/mol
- 단동위원소 질량
- 176.0585775
이름 및 식별자
- 우선 이름
- methyl 1H-indazole-6-carboxylate
- IUPAC
- methyl 1H-indazole-6-carboxylate
- 현지명
- 6-(1H)인다졸카르복시산메틸에스테르
- 영어명
- Methyl 1H-indazole-6-carboxylate
- 분자식
- C9H8N2O2
- 분자량
- 176.17
이름 및 동의어
methyl 1h-indazole-6-carboxylate170487-40-8DTXSID20301622RefChem:812814DTXCID70252756681-410-21H-Indazole-6-carboxylic acid methyl esterMethyl indazole-6-carboxylateMFCD073716126-(1H)Indazole carboxylic acid methyl esterIndazole-6-carboxylic acid methyl esterMLS002920644
이름 더 보기
6-(1H)인다졸카르복시산메틸에스테르1H-indazole-6-carboxylateMethyl indazole-6-carboxy...Methyl 1H-indazol-6-carboxylate1H-Indazole-6-carboxylic acid methyl131H-Indazole-6-carboxylic acid methyl ester
1H-Indazole-6-carboxylic acid, methyl esterNSC1449922H-Indazole-6-carboxylic acid methyl estermethyl indazole-6carboxylateSCHEMBL347171methyl1h-indazole-6-carboxylateSCHEMBL21730148SCHEMBL29643878
데이터베이스 식별자
- CAS
170487-40-8- PubChem CID
- 286535
- DTXSID
DTXSID20301622- EC Number
- 681-410-2
물성
구조 계산 물성보충 중
- XLogP
- 2.1
- 극성 표면적
- 55 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 208
물리화학적 성질
- 녹는점
- 142 · 142-144℃
- 끓는 점
- 345.2 · 345.2±15.0 °C(Predicted)
- 밀도
- 1.324 · 1.324±0.06 g/cm3(Predicted)
- 저장 조건
- Inert atmosphere,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 12.43 · 12.43±0.40(Predicted)
- 색상
- White to Light yellow to Light orange
- 수용성
- 물에 용해됩니다.
- InChI
- InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h2-5H,1H3,(H,10,11)
- InChIKey
- TUSICEWIXLMXEY-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(C(OC)=O)=C2)C=N1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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)
Aggregated GHS information provided per 6 reports by companies from 3 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 CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933998090
화학 및 산업
응용 분야
용도Methyl 1H-indazole-6-carboxylateis used in organic synthesis.
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
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