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132927-08-3 molecular structure
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2-methoxy-4-(trifluoromethyl)benzonitrile

ChemBase ID: 97473
Molecular Formular: C9H6F3NO
Molecular Mass: 201.1452496
Monoisotopic Mass: 201.04014848
SMILES and InChIs

SMILES:
N#Cc1c(cc(cc1)C(F)(F)F)OC
Canonical SMILES:
COc1cc(ccc1C#N)C(F)(F)F
InChI:
InChI=1S/C9H6F3NO/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-4H,1H3
InChIKey:
IXLCDVCLGOVPBE-UHFFFAOYSA-N

Cite this record

CBID:97473 http://www.chembase.cn/molecule-97473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-(trifluoromethyl)benzonitrile
IUPAC Traditional name
2-methoxy-4-(trifluoromethyl)benzonitrile
Synonyms
2-METHOXY-4-(TRIFLUOROMETHYL)BENZONITRILE
4-Cyano-3-methoxybenzotrifluoride
2-Cyano-5-(trifluoromethyl)anisole
2-Methoxy-4-(trifluoromethyl)benzonitrile 99%
CAS Number
132927-08-3
MDL Number
MFCD02101784
PubChem SID
162084080
PubChem CID
19001376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19001376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5495193  LogD (pH = 7.4) 2.5495193 
Log P 2.5495193  Molar Refractivity 44.2165 cm3
Polarizability 15.91874 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
63-64°C expand Show data source
Storage Warning
Toxic expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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