기본 정보
- CAS
13252-83-0- 표준 SMILES
Cc1ccc2oc(=O)cc(O)c2c1- InChIKey
WIRGBZBGYNIZIB-UHFFFAOYSA-N- 분자식
- C10H8O3
- 평균 분자량
- 176.17 g/mol
- 단동위원소 질량
- 176.04734411
이름 및 식별자
- 우선 이름
- 4-Hydroxy-6-methylcoumarin
- IUPAC
- 4-hydroxy-6-methylchromen-2-one
- 현지명
- 4-히드록시-6-메틸쿠마린
- 영어명
- 4-Hydroxy-6-methylcoumarin
- 분자식
- C10H8O3
- 분자량
- 176.17
이름 및 동의어
4-Hydroxy-6-methylcoumarin4-hydroxy-6-methylchromen-2-oneRefChem:523912624-759-813252-83-04-hydroxy-6-methyl-2H-chromen-2-oneMFCD000857382H-1-Benzopyran-2-one, 4-hydroxy-6-methyl-6-methyl-4-hydroxycoumarin4-Hydroxy-6-methyl-2H-1-benzopyran-2-one4-Hydroxy-6-methyl coumarin4-hydroxy-6-methyl-chromen-2-one
이름 더 보기
4-히드록시-6-메틸쿠마린ASFDSEFHYDROXY-6-METHYLCOUMARIN,4-6-methyl-4-hydroxycoumarin 984-Hydroxy-6-methylcoumarin >4-HYDROXY-6-METHYLCOUMARIN 98%2-HYDROXY-6-METHYLCHROMEN-4-ONE
SCHEMBL2490464DTXSID40715782SY050960H1421AF-399/133752682H-1-Benzopyran-2-one,4-hydroxy-6-methyl-QX44-Hydroxy-6-met
데이터베이스 식별자
- CAS
13252-83-0- PubChem CID
- 54686349
- DTXSID
DTXSID40715782- ChEMBL
CHEMBL1631885- EC Number
- 624-759-8
- Nikkaji
- J1.009.602B
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 257
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
물리화학적 성질
- 녹는점
- 261 · 261-264 °C (lit.)
- 끓는 점
- 359.7 · 359.7±42.0 °C(Predicted)
- 밀도
- 1.372 · 1.372±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
- 물리적 상태
- 가루
- 색상
- 하얀색
- InChI
- 1S/C10H8O3/c1-6-2-3-9-7(4-6)8(11)5-10(12)13-9/h2-5,11H,1H3
- InChIKey
- WIRGBZBGYNIZIB-UHFFFAOYSA-N
- SMILES
- Cc1ccc2OC(=O)C=C(O)c2c1
- LogP
- 2.06 · 2.060 (est)
화학적 성질
White powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29322985
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites4-Hydroxy-6-methylcoumarin has known human metabolites that include 6-methylcoumarin, 4-O-glucuronide.
응용 분야
용도4-Hydroxy-6-methylcoumarin may be used for the in situ generation of α-methylenechromanes, α-methylenequinoline and ortho-quinone methides, via Knoevenagel reaction. It may be used for the preparation of 8-methyl-2-phenyl-4H-furo-[3,2-c]benzopyran-4-one and 6-methyl-2-phenyl-4H-furo-[2,3-b]benzopyran-4-one.
상·하류 제품 정보
상류 원료
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