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320416-88-4 molecular structure
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(2Z)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile

ChemBase ID: 40404
Molecular Formular: C11H11FN2
Molecular Mass: 190.2168432
Monoisotopic Mass: 190.09062658
SMILES and InChIs

SMILES:
C(=C\N(C)C)(/c1ccc(cc1)F)\C#N
Canonical SMILES:
CN(/C=C(/c1ccc(cc1)F)\C#N)C
InChI:
InChI=1S/C11H11FN2/c1-14(2)8-10(7-13)9-3-5-11(12)6-4-9/h3-6,8H,1-2H3/b10-8+
InChIKey:
UPUOACPCFNKEMQ-CSKARUKUSA-N

Cite this record

CBID:40404 http://www.chembase.cn/molecule-40404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile
3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile
IUPAC Traditional name
(2Z)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile
3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enenitrile
Synonyms
3-(Dimethylamino)-2-(4-fluorophenyl)acrylonitrile
3-(Dimethylamino)-2-(4-fluorophenyl)acrylonitrile 97%
CAS Number
320416-88-4
MDL Number
MFCD00138582
PubChem SID
162045167
PubChem CID
737519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1483932  LogD (pH = 7.4) 2.156286 
Log P 2.1563876  Molar Refractivity 54.6437 cm3
Polarizability 19.98848 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71 - 73 °C expand Show data source
71-73°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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