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216976-30-6 molecular structure
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3-fluoro-5-methylbenzonitrile

ChemBase ID: 68666
Molecular Formular: C8H6FN
Molecular Mass: 135.1383432
Monoisotopic Mass: 135.04842742
SMILES and InChIs

SMILES:
C(#N)c1cc(cc(c1)C)F
Canonical SMILES:
N#Cc1cc(C)cc(c1)F
InChI:
InChI=1S/C8H6FN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
InChIKey:
GKUQCZSZQBEHCP-UHFFFAOYSA-N

Cite this record

CBID:68666 http://www.chembase.cn/molecule-68666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-5-methylbenzonitrile
IUPAC Traditional name
3-fluoro-5-methylbenzonitrile
Synonyms
3-Fluoro-5-methylbenzonitrile
3-Cyano-5-fluorotoluene
3-Fluoro-5-methylbenzonitrile
3-氟-5-甲基苯甲腈
CAS Number
216976-30-6
EC Number
None
MDL Number
MFCD03094312
PubChem SID
162034396
PubChem CID
2778446

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4854653  LogD (pH = 7.4) 2.4854653 
Log P 2.4854653  Molar Refractivity 37.0372 cm3
Polarizability 13.583621 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)
Hydrophobicity(logP)
2.217 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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