기본 정보
- 표준 SMILES
O=C1Cc2ccccc2C1- InChIKey
UMJJFEIKYGFCAT-UHFFFAOYSA-N- 분자식
- C9H8O
- 평균 분자량
- 132.16 g/mol
- 단동위원소 질량
- 132.05751488
개요
Indan-2-one is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite.
이름 및 식별자
- 우선 이름
- 2-Indanone
- IUPAC
- 1,3-dihydroinden-2-one
- 영어명
- 2-Indanone
- 분자식
- C9H8O
- 분자량
- 132.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
615-13-4- PubChem CID
- 11983
- DTXSID
DTXSID7052288- ChEMBL
CHEMBL195557- ChEBI
CHEBI:27930- UNII
- 0I79N673DE
- EC Number
- 210-410-3
- Nikkaji
- J7.027K
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 135
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 51 · 51-54 °C (lit.)
- 끓는 점
- 218 °C · 218°C
- 밀도
- 1.0712 · 1.0712
- 굴절률
- 1.538 · 1.5380 (estimate)
- 인화점
- 212 °F · 212 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 결정 또는 분말
- 색상
- 연한 노란색에서 황갈색
- Specific Gravity
- 1.07 · 1.07 (liquid)
- 냄새
- moderately tenacious odor
- Odor Threshold
- 0.00036 ppm · 0.00036ppm
- 수용성
- 불용성
- BRN
- 636550 · 636550
- InChI
- 1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
- InChIKey
- UMJJFEIKYGFCAT-UHFFFAOYSA-N
- SMILES
- O=C1Cc2ccccc2C1
- LogP
- 1.23 · 1.230 (est)
- NIST
- 2 H-inden-2-one, · 2H-inden-2-one, 1,3-dihydro-(615-13-4)
- EPA
- 2 · 2-Indanone (615-13-4)
화학적 성질
Wet crystalline aggregates or needle-like crystals (formed by ethanol or ether) evaporate when in contact with water vapor. These crystals have a melting point range of 58-61 ℃ and a flash point of 100 ℃. Indene compounds are commonly found in numerous natural products, exhibiting diverse physiological activities and serving as crucial intermediates in organic synthesis processes.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 97.9% (93 of 95) of all reports.
Not Classified
Aggregated GHS information provided per 95 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2H-Inden-2-one, 1,3-dihydro-
Status: Active Update: 25-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32342
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NK7535500
- HS 번호
- 29145090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- F 고인화성물질
- 3
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
응용 분야
용도2-Indanone undergoes TiCl4-Mg mediated coupling with CHBr3 to yield dibromomethyl carbinol. It reacts with 5,5-dimethyl-3-pyrazolidinone to yield 5,5-dimethyl-2-(1H-indenyl-2)-3-pyrazolidinone. On photolysis by 266-nm one-photon excitation yields o-xylylene. It was used as starting reagent in the synthesis of indene-fused porphyrins.
일반 설명2-Indanone undergoes TiCl4-Mg mediated coupling with CHBr3 to yield dibromomethyl carbinol. It reacts with 5,5-dimethyl-3-pyrazolidinone to yield 5,5-dimethyl-2-(1H-indenyl-2)-3-pyrazolidinone. 2-Indanone on photolysis by 266-nm one-photon excitation yields o-xylylene.
제조 방법
2-Indanone is prepared by using acetic acid as solvent, acetic anhydride as catalyst and through hydrogen peroxide oxidation into 1, 2-indenediol, which reacted with dilute sulfuric acid solution in order to obtain crude 2-indanone. Finally, vacuum sublimation to obtain 2-indanone with high-purity, the total yield is 89%.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 2-Indanone is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite. 2-Indanone is an intermediate for the preparation of aprindine hydrochloride and ceforanide. It is an important intermediate in organic synthesis.
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