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247099-46-3 molecular structure
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ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate

ChemBase ID: 39776
Molecular Formular: C16H19NO2
Molecular Mass: 257.32756
Monoisotopic Mass: 257.14157885
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)C(C)(C)C
Canonical SMILES:
CCOC(=O)/C(=C/c1ccc(cc1)C(C)(C)C)/C#N
InChI:
InChI=1S/C16H19NO2/c1-5-19-15(18)13(11-17)10-12-6-8-14(9-7-12)16(2,3)4/h6-10H,5H2,1-4H3/b13-10+
InChIKey:
RTRPXXBSAKUJNP-JLHYYAGUSA-N

Cite this record

CBID:39776 http://www.chembase.cn/molecule-39776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
IUPAC Traditional name
ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
Synonyms
Ethyl 3-[4-(tert-butyl)phenyl]-2-cyanoacrylate
CAS Number
247099-46-3
MDL Number
MFCD04241676
PubChem SID
161003083
PubChem CID
5307020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5307020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2290363  LogD (pH = 7.4) 4.2290363 
Log P 4.2290363  Molar Refractivity 76.2971 cm3
Polarizability 29.10003 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67 - 69 °C expand Show data source
67-69°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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