3-옥소인단-1-카르복실산

1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-

HCID 99815

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 29427-69-8
표준 SMILES: O=C1CC(C(=O)O)c2ccccc21
InChIKey: HXLJFMRZKCSTQD-UHFFFAOYSA-N
분자식: C10H8O3
평균 분자량: 176.17 g/mol
단동위원소 질량: 176.04734412

개요

3-oxoindane-1-carboxylic acid is a member of indanones.

이름 및 식별자

우선 이름: 1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-
IUPAC: 3-oxo-1,2-dihydroindene-1-carboxylic acid
현지명: 3-옥소인단-1-카르복실산
영어명: 3-Oxoindane-1-carboxylic acid
분자식: C10H8O3
분자량: 176.17

이름 및 동의어

29427-69-83-Oxo-1-indancarboxylic acid3-Oxo-2,3-dihydro-1H-indene-1-carboxylic acid1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-BRN 20987972,3-Dihydro-3-oxo-1H-indene-1-carboxylic acidDTXSID5013088844-10-00-02853 (Beilstein Handbook Reference)NSC 225078RefChem:438616DTXCID901738780866-837-6

이름 더 보기

3-옥소인단-1-카르복실산1-Indanone-3-carboxylic Acid3-Oxo-1-indan-2-carboxylic acid3-OXO-1-INDAN-1-CARBOXYLIC ACID3-Oxo-1-indancarboxylic acid 98%3-Oxo-2,3-dihydro-indene-1-carboxylic acid3-Oxo-indan-1-carboxylic acid methyl ester

3-OXOINDANE-1-CARBOXYLIC ACID3-Oxoindan-1-carboxylic acid3-Oxo-indan-1-carboxylic acid3-oxo-1,2-dihydroindene-1-carboxylic acidMFCD000922243-oxo-1-indanecarboxylic acid3-oxo-indancarboxylic acid3-Oxo-1-indancarboxylic acid, 98%

데이터베이스 식별자

CAS: 29427-69-8
PubChem CID: 99815
DTXSID: DTXSID501308884
ChEBI: CHEBI:170048
EC Number: 866-837-6
Nikkaji: J757.219K

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 111 · 111-113 °C (lit.)
끓는 점: 365 · 365.0±41.0 °C(Predicted)
밀도: 1.384 · 1.384±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 3.67 · 3.67±0.20(Predicted)
InChI: 1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)
InChIKey: HXLJFMRZKCSTQD-UHFFFAOYSA-N
SMILES: OC(=O)C1CC(=O)c2ccccc12

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: NK8260000
HS 번호: 2918300090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명3-Oxo-1-indancarboxylic acid participates in the synthesis of 3-hydroxymethyl-1-indanol (±). Enantiomeric separation of 3-oxo-1-indancarboxylic acid on liquid chromatography chiral stationary phases (CSPs) by supercritical fluid chromatography (SFC) has been reported. Separation of 3-oxo-1-indancarboxylic acid enantiomers using a new immobilized polysaccharide chiral stationary phase, CHIRALPAK IA with hexane has been described.