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94610-82-9 molecular structure
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2-fluoro-4-methoxybenzonitrile

ChemBase ID: 18104
Molecular Formular: C8H6FNO
Molecular Mass: 151.1377432
Monoisotopic Mass: 151.04334204
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1)OC)F
Canonical SMILES:
COc1ccc(c(c1)F)C#N
InChI:
InChI=1S/C8H6FNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
InChIKey:
HWKUZTFIZATJPM-UHFFFAOYSA-N

Cite this record

CBID:18104 http://www.chembase.cn/molecule-18104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-methoxybenzonitrile
IUPAC Traditional name
2-fluoro-4-methoxybenzonitrile
Synonyms
2-Fluoro-4-methoxybenzonitrile
4-Cyano-3-fluoroanisole
2-Fluoro-4-methoxybenzonitrile, JRD
2-氟-4-甲氧基苯甲腈, JRD
CAS Number
94610-82-9
MDL Number
MFCD00509374
PubChem SID
160981411
PubChem CID
639878

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8143727  LogD (pH = 7.4) 1.8143727 
Log P 1.8143727  Molar Refractivity 38.4592 cm3
Polarizability 14.373223 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
62-65°C expand Show data source
Hydrophobicity(logP)
2.011 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT, IRRITANT-HARMFUL 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
20/21/22-36/37/38 expand Show data source
Safety Statements
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-H335 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
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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