기본 정보
- 표준 SMILES
O=c1c2ccccc2oc2ccccc12- InChIKey
JNELGWHKGNBSMD-UHFFFAOYSA-N- 분자식
- C13H8O2
- 평균 분자량
- 196.2 g/mol
- 단동위원소 질량
- 196.0524295
개요
Xanthone is the parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9. It has a role as an insecticide.
이름 및 식별자
- 우선 이름
- Xanthone
- IUPAC
- xanthen-9-one
- 현지명
- 크산톤
- 영어명
- Xanthone
- 분자식
- C13H8O2
- 분자량
- 196.2
이름 및 동의어
XANTHONE9H-Xanthen-9-one90-47-1Xanthen-9-one9-XanthenoneBenzophenone oxideXanthenone9-OxoxantheneGenicide9-XanthoneDiphenylene ketone oxideDibenzo-gamma-pyrone
이름 더 보기
잔톤크산톤XantoneE 6Santhone
9H-Xanthene, 9-oxo-DTXSID60217959749WEV0CANSC-14978DTXCID201795CHEBI:37647RefChem:195149201-997-7
데이터베이스 식별자
- CAS
90-47-1- PubChem CID
- 7020
- DTXSID
DTXSID6021795- ChEMBL
CHEMBL186784- ChEBI
CHEBI:37647- UNII
- 9749WEV0CA
- EC Number
- 201-997-7
- Nikkaji
- J4.319B
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 237
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Aromatic Compounds
PolymersPolycyclic aromatic compound
SpringerMaterials PropertiesSchoenflies notation
LogP3.39
Vapor Pressure0.0000585 [mmHg]
Physical DescriptionSolid; [Merck Index] Off-white powder; [Alfa Aesar MSDS]
Collision Cross Section
135.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID6021795]
139.08 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 172 · 172-174 °C(lit.)
- 끓는 점
- 349 · 349-350 °C730 mm Hg(lit.)
- 밀도
- 1.1607 · 1.1607 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 인화점
- 350 · 350-351°C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열)
- 물리적 상태
- Solid
- 색상
- 흰색에서 밝은 보라색까지
- 수용성
- 물(일부), 클로로포름, 뜨거운 톨루엔, 에테르(약간) 및 뜨거운 알코올에 용해됩니다.
- Merck
- 14 · 14,10062
- BRN
- 140443 · 140443
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
- InChIKey
- JNELGWHKGNBSMD-UHFFFAOYSA-N
- SMILES
- O=C1c2ccccc2Oc3ccccc13
- NIST
- Xanthone(90-47-1)
- EPA
- 9 H-Xanthen-9-one · 9H-Xanthen-9-one (90-47-1)
화학적 성질
off-white powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 9H-Xanthen-9-one
9H-Xanthen-9-one: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryOral lethal-dose (rat) > 500 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See Fluorescein sodium and Thioxanthone.
Hazard Classes and CategoriesAcute Tox. 3 (97.6%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ZD5711000
- ridadr
- UN 2811 6.1/PG 3
- HS 번호
- 29329990
- risk_code
- 22
- hazard_code
- Xn,Xi
- safety_code
- 24/25-62-45
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
UsesUsed to make xanthydrol and as an ovicide for codling moth eggs (less effective as larvicide); [Merck Index]
General Manufacturing Information9H-Xanthen-9-one: ACTIVE
응용 분야
개요Xanthone is a compound that has been shown to have a significant cytotoxicity against HL-60 cells and to inhibit the cyclase enzyme. It also inhibits the protein production of mcl-1, which is necessary for the development of cancer cells.
용도Xanthone is used predominantly as oxygenated polycyclic aromatic compounds, and as a vasorelaxant. It can be used as a fluorescent agent, as well as an intermediate in organic synthesis and chemical research.
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추가 설명
정의ChEBI: The parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9.
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