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32755-44-5 molecular structure
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tert-butyl 2-isocyano-3-phenylpropanoate

ChemBase ID: 152291
Molecular Formular: C14H17NO2
Molecular Mass: 231.29028
Monoisotopic Mass: 231.12592879
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)C(Cc1ccccc1)[N+]#[C-]
Canonical SMILES:
O=C(C(Cc1ccccc1)[N+]#[C-])OC(C)(C)C
InChI:
InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)12(15-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-3H3
InChIKey:
ZAWPEVUURWHHNZ-UHFFFAOYSA-N

Cite this record

CBID:152291 http://www.chembase.cn/molecule-152291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-isocyano-3-phenylpropanoate
IUPAC Traditional name
tert-butyl 2-isocyano-3-phenylpropanoate
Synonyms
DL-Phenylalanine tert-butyl ester isocyanide
tert-Butyl 2-isocyano-3-phenylpropionate
DL-苯丙氨酸叔丁酯异腈
2-异氰基-3-苯基丙酸叔丁酯
CAS Number
32755-44-5
MDL Number
MFCD03411305
Beilstein Number
3971005
PubChem SID
24850130
162246436
PubChem CID
2769436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
16521 external link Add to cart Please log in.
Data Source Data ID
PubChem 2769436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.065855  H Acceptors
H Donor LogD (pH = 5.5) 0.9445186 
LogD (pH = 7.4) 0.9445186  Log P 0.9445186 
Molar Refractivity 75.2838 cm3 Polarizability 26.152 Å3
Polar Surface Area 30.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
n20/D 1.493 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥96.0% (GC) expand Show data source
Linear Formula
C6H5CH2CH(NC)COOC(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 16521 external link
Caution
discolors on storage to deep yellow or deep brownish-yellow
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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