1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

HCID 3507591

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 41441-42-3
표준 SMILES: C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: WVOXIWJWBBJKCZ-UHFFFAOYSA-N
분자식: C12H9NO4
평균 분자량: 231.2 g/mol
단동위원소 질량: 231.05315777

이름 및 식별자

우선 이름: 1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC: 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid
영어명: 2-ALLYL-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
분자식: C12H9NO4
분자량: 231.2

이름 및 동의어

1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid2,3-Dihydro-1,3-dioxo-2-(2-propen-1-yl)-1H-isoindole-5-carboxylic acidRefChem:414846983-919-841441-42-32-allyl-1,3-dioxoisoindoline-5-carboxylic acid1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acidF3268-00242-ALLYL-1,3-DIOXO-5-ISOINDOLINECARBOXYLIC ACIDHMS1732E22MFCD02905173Oprea1_711846

이름 더 보기

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-2-(2-propen-1-yl)-

2-ALLYL-1,3-DIOXOISOINDOLINE-5-CARBOXYLICACIDSCHEMBL1547024SCHEMBL29506649DTXSID10393152WVOXIWJWBBJKCZ-UHFFFAOYSA-NSMSSF-0055835RBA44142EiM08-13586

데이터베이스 식별자

CAS: 41441-42-3
PubChem CID: 3507591
DTXSID: DTXSID10393152
EC Number: 983-919-8

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 74.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 390

물리화학적 성질

끓는 점: 437 · 437.0±38.0 °C(Predicted)
밀도: 1.407 · 1.407±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.36 · 3.36±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.