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366-21-2 molecular structure
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3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile

ChemBase ID: 134820
Molecular Formular: C15H9ClFN
Molecular Mass: 257.6900632
Monoisotopic Mass: 257.04075519
SMILES and InChIs

SMILES:
c1cc(ccc1/C=C(\C#N)/c1ccc(cc1)F)Cl
Canonical SMILES:
N#C/C(=C\c1ccc(cc1)Cl)/c1ccc(cc1)F
InChI:
InChI=1S/C15H9ClFN/c16-14-5-1-11(2-6-14)9-13(10-18)12-3-7-15(17)8-4-12/h1-9H
InChIKey:
FANCAXJLECLTIF-UHFFFAOYSA-N

Cite this record

CBID:134820 http://www.chembase.cn/molecule-134820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile
IUPAC Traditional name
3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile
Synonyms
E-α-(4-Fluorophenyl)-4-chlorocinnamonitrile
(E)-4-Chloro-α-(4-fluorophenyl)cinnamonitrile
CAS Number
366-21-2
MDL Number
MFCD05664339
PubChem SID
162229096
24881631
PubChem CID
16217497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
596469 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.775536  LogD (pH = 7.4) 4.775536 
Log P 4.775536  Molar Refractivity 71.5125 cm3
Polarizability 26.693926 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-112 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H4C(CN)=CHC6H4Cl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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