1,4-dihydro-3H-2-benzopyran-3-one (HCID 78092)

이름 및 식별자

우선 이름: 1,4-dihydro-3H-2-benzopyran-3-one
IUPAC: 1,4-dihydroisochromen-3-one
현지명: 3-이소크로마논
영어명: 3-Isochromanone
분자식: C9H8O2
분자량: 148.16

이름 및 동의어

3-Isochromanone4385-35-71,4-Dihydro-3H-2-benzopyran-3-oneEINECS 224-493-9DTXSID00195960NSC 160530RefChem:416782DTXCID40118451224-493-9isochroman-3-one1,4-dihydroisochromen-3-one3H-2-Benzopyran-3-one, 1,4-dihydro-

이름 더 보기

3-이소크로마논3- Isochromone3-lsochroManone3-ketoneofdiffer3-HarMoniaketone3-Isochromanone>3-Isochromanone 98%3-ISOCHROMANONE 99+%3-IsochroManone(8CI)

3,4-dihydro-1H-2-benzopyran-3-oneMFCD000430051H-2-Benzopyran-3(4H)-onebmse0005394J87XDF6HESCHEMBL724064SBB0685991,4-Dihydro-3H-isochromen-3-one #

데이터베이스 식별자

CAS: 4385-35-7
PubChem CID: 78092
DTXSID: DTXSID00195960
ChEMBL: CHEMBL447815
UNII: 4J87XDF6HE
EC Number: 224-493-9
Nikkaji: J13.284E

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 165

실험 및 물리화학적 성질

LogP1.02

물리화학적 성질

녹는점: 80 · 80-82 °C (lit.)
끓는 점: 130 °C · 130 °C / 1mmHg
밀도: 1.196 · 1.196±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨, 가열, 초음파 처리), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 옅은 베이지까지
BRN: 123692 · 123692
InChI: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
InChIKey: ILHLUZUMRJQEAH-UHFFFAOYSA-N
SMILES: C1(=O)OCC2=CC=CC=C2C1

화학적 성질

Lamellae

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (67.1%): 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 85 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (67.1%)

안전 데이터

wgk: 3
HS 번호: 2932990090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-Isochromanone may be used as starting reagent in the synthesis of of BDPBI (7-bromo-1,4-dihydro-2-phenyl-4,4-bis(4-pyridinylmethyl)2H-isoquinolin-3-one dihydrochloride).

일반 설명3-Isochromanone has been reported to be isolated from the fungus Nigrospora sp. PSU-F12. An improved Knoevenagel condensation of 3-isochromanone with aromatic aldehydes has been achieved by microwave irradiation on solid supports in the presence of various catalysts. Synthesis of 3-isochromanone via Beayer-Villiger rearrangement has been reported.

제조 방법 · 1건

생산 방법3-Isochromanone is a well-known compound, and several methods for its preparation are described in the chemical literature. For example, it can be prepared by (i) the Baeyer-Villiger oxidation of 2-indanone using hydrogen peroxide in sulphuric acid and acetic anhydride or using 3-chloroperoxybenzoic acid combined with trifluoroacetic acid; (ii) from 2-methoxycarbonylmethylbenzoic acid by (a) treatment with ethyl chloroformate in triethylamine and (b) sodium borohydride; or (iii) from isochroman-3-ol and chromium trioxide. It is also known to prepare 3-isochromanone by the bromination of o-tolylacetic acid with N-bromosuccinimide followed by ring closure by boiling the 2-bromomethylphenylacetic acid so formed with potassium hydroxide in ethanol.