2-Indanone

HCID 11983CAS 615-13-4

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

2-INDANONEIndan-2-one1,3-Dihydro-2H-inden-2-one2H-Inden-2-one, 1,3-dihydro-1,3-dihydroinden-2-oneEINECS 210-410-3DTXSID7052288b-HydrindoneBRN 06365500I79N673DEUNII-0I79N673DEAI3-39163
이름 더 보기
2-lndanone2-Indene2-Indenone2-OXOINDANE2-indanonesINDANONE(2-)
4-07-00-01002 (Beilstein Handbook Reference)DTXCID1030860CHEBI:27930RefChem:87640InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6HUMJJFEIKYGFCAT-UHFFFAOYSA-N615-13-41h-inden-2(3h)-one

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

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation
FragrancesFragrance Ingredient (2H-Inden-2-one, 1,3-dihydro-) -> IFRA transparency List

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
화학적 성질 · 1건

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 · 3건

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 · 2건

Chemical: 2H-Inden-2-one, 1,3-dihydro-

Status: Active Update: 25-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32342

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
NK7535500
HS 번호
29145090
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

용도 및 제조

Use ClassificationFragrance Ingredients
General Manufacturing Information2H-Inden-2-one, 1,3-dihydro-: ACTIVE
응용 분야 · 2건

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 · 1건

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%.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
추가 설명 · 1건

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.

관련 반응

157건

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