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MFCD01815095 molecular structure
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4-(4-chloro-3-fluorophenoxy)benzonitrile

ChemBase ID: 40509
Molecular Formular: C13H7ClFNO
Molecular Mass: 247.6521832
Monoisotopic Mass: 247.02001975
SMILES and InChIs

SMILES:
c1c(c(cc(c1)Oc1ccc(cc1)C#N)F)Cl
Canonical SMILES:
N#Cc1ccc(cc1)Oc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C13H7ClFNO/c14-12-6-5-11(7-13(12)15)17-10-3-1-9(8-16)2-4-10/h1-7H
InChIKey:
VZVAOBRUMZRTMM-UHFFFAOYSA-N

Cite this record

CBID:40509 http://www.chembase.cn/molecule-40509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chloro-3-fluorophenoxy)benzonitrile
IUPAC Traditional name
4-(4-chloro-3-fluorophenoxy)benzonitrile
Synonyms
4-(4-Chloro-3-fluorophenoxy)benzonitrile
4-(4-Chloro-3-fluorophenoxy)benzenecarbonitrile
MDL Number
MFCD01815095
PubChem SID
162045272
PubChem CID
2782997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.076376  LogD (pH = 7.4) 4.076376 
Log P 4.076376  Molar Refractivity 63.0416 cm3
Polarizability 24.056787 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75 - 77 °C expand Show data source
75-77°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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