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22509-74-6 molecular structure
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ethyl 1,3-dioxo-2,3-dihydro-1H-isoindole-2-carboxylate

ChemBase ID: 52426
Molecular Formular: C11H9NO4
Molecular Mass: 219.19346
Monoisotopic Mass: 219.05315777
SMILES and InChIs

SMILES:
C1(=O)c2c(C(=O)N1C(=O)OCC)cccc2
Canonical SMILES:
CCOC(=O)N1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3
InChIKey:
VRHAQNTWKSVEEC-UHFFFAOYSA-N

Cite this record

CBID:52426 http://www.chembase.cn/molecule-52426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1,3-dioxo-2,3-dihydro-1H-isoindole-2-carboxylate
IUPAC Traditional name
N-carbethoxyphthalimide
Synonyms
N-Carbethoxyphthalimide
N-Ethoxycarbonylphthalimide
N-Ethoxycarbonylphthalimide
Ethyl 1,3-dioxo-2-isoindolinecarboxylate
Ethyl phthalimide-N-carboxylate
N-CARBETHOXYPHTHALIMIDE
N-乙氧羰基邻苯二甲酰亚胺
N-乙氧甲酰邻苯二甲酰亚胺
CAS Number
22509-74-6
EC Number
245-048-5
MDL Number
MFCD00005893
Beilstein Number
196340
PubChem SID
162057189
24892787
PubChem CID
31187

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6581304  LogD (pH = 7.4) 1.6581304 
Log P 1.6581304  Molar Refractivity 55.2529 cm3
Polarizability 20.515087 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89-90°C expand Show data source
90-92 °C(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
NR3459500 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~97-99% expand Show data source
96% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C11H9NO4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150556 external link
Purity: ~97-99%
Reagent for preparing phthaloyl amino acids
MP Biomedicals - 05210260 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C5459 external link
Packaging
25, 100 g in poly bottle
Application
Used to protect amine functional groups.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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