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50835-77-3 molecular structure
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methyl 3-isocyanatopropanoate

ChemBase ID: 35260
Molecular Formular: C5H7NO3
Molecular Mass: 129.11398
Monoisotopic Mass: 129.04259309
SMILES and InChIs

SMILES:
C(=NCCC(=O)OC)=O
Canonical SMILES:
O=C=NCCC(=O)OC
InChI:
InChI=1S/C5H7NO3/c1-9-5(8)2-3-6-4-7/h2-3H2,1H3
InChIKey:
QLTHBWIACSBXPR-UHFFFAOYSA-N

Cite this record

CBID:35260 http://www.chembase.cn/molecule-35260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-isocyanatopropanoate
IUPAC Traditional name
methyl 3-isocyanatopropanoate
Synonyms
Methyl 3-isocyanatopropanoate
CAS Number
50835-77-3
MDL Number
MFCD00797846
PubChem SID
160998567
PubChem CID
2769480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2769480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.18172944  LogD (pH = 7.4) -0.18172944 
Log P -0.18172944  Molar Refractivity 28.8913 cm3
Polarizability 11.340778 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT, TOXIC 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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