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868167-61-7 molecular structure
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3-methoxy-5-(trifluoromethyl)benzonitrile

ChemBase ID: 100725
Molecular Formular: C9H6F3NO
Molecular Mass: 201.1452496
Monoisotopic Mass: 201.04014848
SMILES and InChIs

SMILES:
N#Cc1cc(cc(c1)C(F)(F)F)OC
Canonical SMILES:
COc1cc(C#N)cc(c1)C(F)(F)F
InChI:
InChI=1S/C9H6F3NO/c1-14-8-3-6(5-13)2-7(4-8)9(10,11)12/h2-4H,1H3
InChIKey:
DSMSXBUFGYTQPM-UHFFFAOYSA-N

Cite this record

CBID:100725 http://www.chembase.cn/molecule-100725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-5-(trifluoromethyl)benzonitrile
IUPAC Traditional name
3-methoxy-5-(trifluoromethyl)benzonitrile
Synonyms
3-Cyano-5-methoxybenzotrifluoride
3-Cyano-5-(trifluoromethyl)anisole
3-Methoxy-5-(trifluoromethyl)benzonitrile 97%
CAS Number
868167-61-7
MDL Number
MFCD08458145
PubChem SID
162087361
PubChem CID
26986307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26986307 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 15.917064 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
38°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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