기본 정보
- 표준 SMILES
O=C1CCc2cc(Cl)ccc21- InChIKey
MEDSHTHCZIOVPU-UHFFFAOYSA-N- 분자식
- C9H7ClO
- 평균 분자량
- 166.6 g/mol
- 단동위원소 질량
- 166.01854252
이름 및 식별자
- 우선 이름
- 5-Chloro-1-indanone
- IUPAC
- 5-chloro-2,3-dihydroinden-1-one
- 영어명
- 5-Chloro-1-indanone
- 분자식
- C9H7ClO
- 분자량
- 166.6
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
42348-86-7- PubChem CID
- 142599
- DTXSID
DTXSID1074624- EC Number
- 610-016-5
- Nikkaji
- J2.272.074K
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 178
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 94 · 94-98 °C (lit.)
- 끓는 점
- 124 · 124-125 °C (3 mmHg)
- 밀도
- 1.1466 · 1.1466 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 인화점
- 124 · 124-125°C/3mm
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 라이트 베이지부터 베이지까지
- 수용성
- 불용성
- BRN
- 1448000 · 1448000
- InChI
- 1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
- InChIKey
- MEDSHTHCZIOVPU-UHFFFAOYSA-N
- SMILES
- Clc1ccc2C(=O)CCc2c1
- NIST
- 5 · 5-Chloro-1-indanone(42348-86-7)
- EPA
- 1 H-Inden-1-one, · 1H-Inden-1-one, 5-chloro-2,3-dihydro- (42348-86-7)
화학적 성질
White Crystal
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
1H-Inden-1-one, 5-chloro-2,3-dihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Inden-1-one, 5-chloro-2,3-dihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29339900
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
1H-Inden-1-one, 5-chloro-2,3-dihydro-: ACTIVE
응용 분야
용도5-Chloro-1-indanone is the important intermediate of du pont company's new varieties of pesticides indoxacarb (popular name: indoxacarb), is also a kind of important medicine intermediate simultaneously. 5-Chloro-1-indanone is a 5-halo-1-indanone. It participates in the Irie′s synthesis of substituted pyridines. 5-Chloro-1-indanone has a stable triclinic crystal structure and has intermolecular forces of C-H...O, C-H...Π, CO...Cl and Π...Π types. 5-Chloro-1-indanone may be used as starting reagent for the preparation of 5-chloro-2-methoxycarbonyl-1-indanone. It may be used for the preparation of important biomedical compounds such as anticonvulsants, anticholinergics and diarylsulfonylureas, having potential activity against solid tumors.
일반 설명5-Chloro-1-indanone is a 5-halo-1-indanone. It participates in the Irie′s synthesis of substituted pyridines. 5-Chloro-1-indanone has a stable triclinic crystal structure and has intermolecular forces of C-H...O, C-H...Π, CO...Cl and Π...Π types.
제조 방법
3-chlorobenzaldehyde as raw material first reacts with propionic acid to prepare 3-chloro-phenylpropionic acid, which is then subjected to Friedel-Crafts acylation reaction to prepare 5-chloro-1-indanone. Organic solvents of formic acid diethylamine participate in the first step, and the reaction temperature is 20-150℃. An organic solvent of methylene chloride and a catalyst of zinc chloride participate in the second step, and the reaction temperature is -10 to 80 ℃. Synthetic method of 5-chloro-1-indanone
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