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827629-60-7 molecular structure
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ethyl 2-(4-isocyanatophenyl)acetate

ChemBase ID: 27605
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
C(=Nc1ccc(CC(=O)OCC)cc1)=O
Canonical SMILES:
CCOC(=O)Cc1ccc(cc1)N=C=O
InChI:
InChI=1S/C11H11NO3/c1-2-15-11(14)7-9-3-5-10(6-4-9)12-8-13/h3-6H,2,7H2,1H3
InChIKey:
WJCNECDZVRTPNU-UHFFFAOYSA-N

Cite this record

CBID:27605 http://www.chembase.cn/molecule-27605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(4-isocyanatophenyl)acetate
IUPAC Traditional name
ethyl 2-(4-isocyanatophenyl)acetate
Synonyms
Ethyl (4-isocyanatophenyl)acetate
CAS Number
827629-60-7
MDL Number
MFCD09971933
PubChem SID
160990912
PubChem CID
25218976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
030165 external link Add to cart Please log in.
Data Source Data ID
PubChem 25218976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0232518  LogD (pH = 7.4) 2.0232518 
Log P 2.0232518  Molar Refractivity 55.9553 cm3
Polarizability 20.786758 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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