Home > Compound List > Compound details
10036-43-8 molecular structure
click picture or here to close

2-(3-fluorophenyl)acetonitrile

ChemBase ID: 8339
Molecular Formular: C8H6FN
Molecular Mass: 135.1383432
Monoisotopic Mass: 135.04842742
SMILES and InChIs

SMILES:
C(C#N)c1cc(ccc1)F
Canonical SMILES:
N#CCc1cccc(c1)F
InChI:
InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKey:
DEJPYROXSVVWIE-UHFFFAOYSA-N

Cite this record

CBID:8339 http://www.chembase.cn/molecule-8339.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-fluorophenyl)acetonitrile
IUPAC Traditional name
2-(3-fluorophenyl)acetonitrile
Synonyms
3-Fluorophenylacetonitrile
3-FLUOROBENZYL CYANIDE
3-Fluorobenzyl cyanide
3-Fluorophenylacetonitrile 98%
3-Fluorophenylacetonitrile
间氟氰苄
3-氟苯乙腈
CAS Number
10036-43-8
501-00-8
EC Number
207-918-2
MDL Number
MFCD00001907
Beilstein Number
1861071
PubChem SID
24894762
160971646
PubChem CID
68145

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.509706  H Acceptors
H Donor LogD (pH = 5.5) 1.8116449 
LogD (pH = 7.4) 1.8116446  Log P 1.8116449 
Molar Refractivity 36.5613 cm3 Polarizability 13.512437 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)
Boiling Point
113-114 °C/18 mmHg(lit.) expand Show data source
113-114°C/18mm expand Show data source
124-125°C/10mm expand Show data source
230°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.156 expand Show data source
1.163 expand Show data source
1.163 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.502 expand Show data source
1.5020 expand Show data source
n20/D 1.502(lit.) expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
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
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
26-36/37 expand Show data source
26-37/39 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
Purity
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 - 05208868 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - F13355 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle