기본 정보
- CAS
3669-41-8- 표준 SMILES
O=C(Cc1ccccc1)c1ccc(O)cc1O- InChIKey
VFQKAJVKZKHVPD-UHFFFAOYSA-N- 분자식
- C14H12O3
- 평균 분자량
- 228.24 g/mol
- 단동위원소 질량
- 228.07864424
이름 및 식별자
- 우선 이름
- Benzyl 2,4-Dihydroxyphenyl Ketone
- IUPAC
- 1-(2,4-dihydroxyphenyl)-2-phenylethanone
- 현지명
- 2',4'-디히드록시-2-페닐아세토페논
- 영어명
- 2',4'-Dihydroxy-2-phenylacetophenone
- 분자식
- C14H12O3
- 분자량
- 228.24
이름 및 동의어
3669-41-81-(2,4-Dihydroxyphenyl)-2-phenylethanoneBenzyl 2,4-dihydroxyphenyl ketone2',4'-Dihydroxy-2-phenylacetophenone1-(2,4-dihydroxyphenyl)-2-phenylethan-1-one2,4-dihydroxydeoxybenzoinNML2DHF9LZDTXSID801901352,4-dihydroxyphenyl benzyl ketoneNSC 105542NSC-1055422,4-DIHYDROXYDESOXYBENZOIN
이름 더 보기
2',4'-디히드록시-2-페닐아세토페논AURORA 15288TIMTEC-BB SBB008378OTAVA-BB BB0107930004ALPHA-PHENYLRESACETOPHENONE4'-Dihydroxy-2-phenylacetophenoneα-Phenyl-2',4'-dihydroxyacetophenone2',4'-Dihydroxy-α-phenylacetophenone2-Phenyl-2',4'-dihydroxyacetophenone
4-(PHENYLACETYL)RESORCINOL.OMEGA.-PHENYLRESACETOPHENONEEthanone, 1-(2,4-dihydroxyphenyl)-2-phenyl-RefChem:566574DTXCID90112626OMEGA-PHENYLRESACETOPHENONE623-001-3928-075-3
데이터베이스 식별자
- CAS
3669-41-8- PubChem CID
- 138005
- DTXSID
DTXSID80190135- ChEMBL
CHEMBL1900501- UNII
- NML2DHF9LZ
- EC Number
- 623-001-3、928-075-3
- Nikkaji
- J270.612A
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 258
실험 및 물리화학적 성질
LogP3.09
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 112 · 112-116 °C(lit.)
- 끓는 점
- 225 °C/10mmHg · 225°C/10mmHg(lit.)
- 밀도
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 7.74 · 7.74±0.35(Predicted)
- 색상
- White to Light yellow to Light orange
- InChI
- 1S/C14H12O3/c15-11-6-7-12(14(17)9-11)13(16)8-10-4-2-1-3-5-10/h1-7,9,15,17H,8H2
- InChIKey
- VFQKAJVKZKHVPD-UHFFFAOYSA-N
- SMILES
- Oc1ccc(c(O)c1)C(=O)Cc2ccccc2
- NIST
- 2 · 2,4-Dihydroxyphenylbenzyl ketone(3669-41-8)
화학적 성질
off-white crystalline 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
- 29145000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도1-(2,4-Dihydroxyphenyl)-2-phenylethanone is used in preparation of substituted pyrazoles, pyrimidines, triazoles and related heterocycles as c-MYC targeting agents for treatment of cancer and other proliferative diseases.
제조 방법
Preparation by Friedel–Crafts acylation of resorcinol with phenylacetyl chloride in the presence of aluminium chloride, in methylene chloride (85%) ; in nitrobenzene at 70–80° for 15 min ( in ethyl ether at r.t. for 24 h (43%).
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