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459-22-3 molecular structure
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2-(4-fluorophenyl)acetonitrile

ChemBase ID: 8341
Molecular Formular: C8H6FN
Molecular Mass: 135.1383432
Monoisotopic Mass: 135.04842742
SMILES and InChIs

SMILES:
Fc1ccc(cc1)CC#N
Canonical SMILES:
N#CCc1ccc(cc1)F
InChI:
InChI=1S/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey:
JHQBLYITVCBGTO-UHFFFAOYSA-N

Cite this record

CBID:8341 http://www.chembase.cn/molecule-8341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-fluorophenyl)acetonitrile
IUPAC Traditional name
benzeneacetonitrile, 4-fluoro-
Synonyms
4-Fluorobenzyl cyanide
p-FLUOROBENZYL CYANIDE
4-Fluorophenylacetonitrile
4-Fluorobenzyl cyanide
4-Fluorophenylacetonitrile 98%
4-Fluorophenylacetonitrile
(4-fluorophenyl)acetonitrile
4-氟氰苄
对氟苯乙腈
4-氟苯乙腈
CAS Number
459-22-3
EC Number
207-286-8
MDL Number
MFCD00001917
Beilstein Number
1907764
PubChem SID
160971648
24846576
PubChem CID
68016

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.960321  H Acceptors
H Donor LogD (pH = 5.5) 1.8116449 
LogD (pH = 7.4) 1.8116448  Log P 1.8116449 
Molar Refractivity 36.5613 cm3 Polarizability 13.512451 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
45 - 47°C expand Show data source
Boiling Point
119-120 °C/18 mmHg(lit.) expand Show data source
119-120°C/18mm expand Show data source
238°C expand Show data source
Flash Point
108 °C expand Show data source
108°C expand Show data source
108°C(226°F) expand Show data source
226.4 °F expand Show data source
Density
1.126 expand Show data source
1.126 g/mL at 25 °C(lit.) expand Show data source
1.130 expand Show data source
Refractive Index
1.5002 expand Show data source
n20/D 1.5002(lit.) expand Show data source
Hydrophobicity(logP)
1.707 expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Harmful/Irritant expand Show data source
RTECS
AM0210000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3276 expand Show data source
UN3276 expand Show data source
MSDS Link
Download expand Show data source
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
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/21/22-36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319 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
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3276 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
FC6H4CH2CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213112 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 102407 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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