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123864-93-7 molecular structure
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2-fluoro-4-(4-methoxyphenyl)benzonitrile

ChemBase ID: 39902
Molecular Formular: C14H10FNO
Molecular Mass: 227.2337032
Monoisotopic Mass: 227.07464217
SMILES and InChIs

SMILES:
c1(c(cc(c2ccc(cc2)OC)cc1)F)C#N
Canonical SMILES:
COc1ccc(cc1)c1ccc(c(c1)F)C#N
InChI:
InChI=1S/C14H10FNO/c1-17-13-6-4-10(5-7-13)11-2-3-12(9-16)14(15)8-11/h2-8H,1H3
InChIKey:
CBUDFMDIMMTHQP-UHFFFAOYSA-N

Cite this record

CBID:39902 http://www.chembase.cn/molecule-39902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-(4-methoxyphenyl)benzonitrile
IUPAC Traditional name
2-fluoro-4-(4-methoxyphenyl)benzonitrile
Synonyms
3-Fluoro-4'-methoxy[1,1'-biphenyl]-4-carbonitrile
4-Cyano-3-fluoro-4'-methoxybiphenyl
3-Fluoro-4'-methoxy-[1,1'-biphenyl]-4-carbonitrile 95%
CAS Number
123864-93-7
MDL Number
MFCD06797371
PubChem SID
161003209
PubChem CID
2763357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.461598  LogD (pH = 7.4) 3.461598 
Log P 3.461598  Molar Refractivity 63.5954 cm3
Polarizability 25.272995 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
151 - 152 °C expand Show data source
151-152°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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