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77532-79-7 molecular structure
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5-fluoro-2-methylbenzonitrile

ChemBase ID: 18844
Molecular Formular: C8H6FN
Molecular Mass: 135.1383432
Monoisotopic Mass: 135.04842742
SMILES and InChIs

SMILES:
C(#N)c1c(C)ccc(F)c1
Canonical SMILES:
N#Cc1cc(F)ccc1C
InChI:
InChI=1S/C8H6FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
InChIKey:
IBRODYNXELBTJC-UHFFFAOYSA-N

Cite this record

CBID:18844 http://www.chembase.cn/molecule-18844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-methylbenzonitrile
IUPAC Traditional name
5-fluoro-2-methylbenzonitrile
Synonyms
5-Fluoro-2-methylbenzonitrile
5-Fluoro-2-methylbenzonitrile
2-Cyano-4-fluorotoluene
5-Fluoro-2-methylbenzonitrile 98%
5-Fluoro-o-tolunitrile
5-氟-2-甲基苯腈
5-氟-2-甲基苯甲腈
CAS Number
77532-79-7
MDL Number
MFCD00042295
Beilstein Number
7700578
PubChem SID
160982151
24862466
PubChem CID
522668

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 13.584135 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)
Melting Point
42-44°C expand Show data source
42-44°C expand Show data source
43-45 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
79°C expand Show data source
79°C(174°F) expand Show data source
Hydrophobicity(logP)
2.357 expand Show data source
Storage Warning
Irritant expand Show data source
TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
FC6H3(CH3)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 364916 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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