기본 정보
- CAS
5219-16-9- 표준 SMILES
COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1- InChIKey
MJQHCKOMFMGCQG-UHFFFAOYSA-N- 분자식
- C17H14O4
- 평균 분자량
- 282.29 g/mol
- 단동위원소 질량
- 282.08920893
개요
7-hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin is a hydroxycoumarin that is coumarin substituted by a methyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a monomethoxybenzene and a hydroxycoumarin. It is functionally related to a coumarin.
이름 및 식별자
- 우선 이름
- 7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one
- IUPAC
- 7-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one
- 영어명
- 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-chromen-2-one
- 분자식
- C17H14O4
- 분자량
- 282.29
이름 및 동의어
7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-oneRefChem:546554111-337-95219-16-97-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one7-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin7-hydroxy-3-(4-methoxyphenyl)-4-methyl-chromen-2-oneMLS001167651CHEBI:79572SMR0006413197-hydroxy-3(4'-methoxyphenyl)-4-methylcoumarin
이름 더 보기
2H-1-Benzopyran-2-one, 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-
NCIOpen2_004320SCHEMBL5427914CHEMBL1548614BDBM75228cid_5357627DTXSID10418278EEA18607NSC82440
데이터베이스 식별자
- CAS
5219-16-9- PubChem CID
- 5357627
- DTXSID
DTXSID10418278- ChEMBL
CHEMBL1548614- ChEBI
CHEBI:79572- EC Number
- 111-337-9
- Nikkaji
- J2.791.773I
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 434
물리화학적 성질
- 녹는점
- 232 °C · 232 °C(Solv: ethanol (64-17-5))
- 끓는 점
- 500.6 · 500.6±50.0 °C(Predicted)
- 밀도
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 7.92 · 7.92±0.20(Predicted)
- 물리적 상태
- solid
- InChI
- 1S/C17H14O4/c1-10-14-8-5-12(18)9-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3
- InChIKey
- MJQHCKOMFMGCQG-UHFFFAOYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P332+P317, P337+P317, P361+P364, P362+P364, 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. 1 (100%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 1 DermalEye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
공급사1 곳
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
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