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

HCID 3507591CAS 41441-42-3

Substructure search Find similar structures

Basic information

Standard SMILES: C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: WVOXIWJWBBJKCZ-UHFFFAOYSA-N
Molecular formula: C12H9NO4
Average molar mass: 231.2 g/mol
Monoisotopic mass: 231.05315777

Names & identifiers

Preferred name: 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
English name: 2-ALLYL-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
Molecular formula: C12H9NO4
Molecular weight: 231.2

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 74.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 390

Physicochemical properties

Boiling point: 437 · 437.0±38.0 °C(Predicted)
Density: 1.407 · 1.407±0.06 g/cm3(Predicted)
pka: 3.36 · 3.36±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501