Molfinder
Home
Support
About Us
Data Source
Statistics
Blogs
Molecule
ID:8340
Structure
Similarity
Functional Group
Text
General Information
Structure
Loading...
Molecular Formula
C₈H₆FN
Molecular Mass
135.1383432
Exact Mass
135.04842742
Charge
0
InChI
InChI=1S/C8H6FN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChIKey
DAVJMKMVLKOQQC-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccc1F
Isomeric Smiles
Fc1c(cccc1)CC#N
Calculated Properties
JChem
Acid pKa
12.425703
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8116449
LogD (pH = 7.4)
1.8116409
Log P
1.8116449
Molar Refractivity
36.5613
Polarizability
13.512312
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...
Quote
Download
Navigation
General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC Traditional name
•
IUPAC name
Registration numbers
Properties
•
Safety Information
•
Physical Property
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
003901
Apollo Scientific
PC4142
PC5652
Sigma Aldrich
199346
Chemik
CHB09200
Alfa Aesar
A11612
Bide Pharmatech
BD5970
A&J Pharmtech
AJA-O38203
Academic Data
PubChem
67592
Names and Identifiers
Synonyms
2-Fluorophenylacetonitrile
2-Fluorobenzyl cyanide
2-Fluorophenylacetonitrile 99%
2-Fluorophenylacetonitrile 90%
2-氟氰苄
2-氟苯基乙腈
2-Fluorophenylacetonitrile
2-Fluorobenzyl cyanide
2-(2-Fluorophenyl)acetonitrile
IUPAC Traditional name
benzeneacetonitrile, 2-fluoro-
IUPAC name
2-(2-fluorophenyl)acetonitrile
Registration numbers
EC Number
206-313-0
MDL Number
MFCD00001897
PubChem SID
24851908
160971647
CAS Number
326-62-5
Beilstein Number
1862361
PubChem CID
67592
Properties
Safety Information
TSCA Listed
true
Source
是
Source
Storage Warning
IRRITANT, TOXIC
Source
Flammable/Toxic/Harmful/Irritant
Source
Toxic/Irritant
Source
MSDS Link
Download link
Source
Download link
Source
Packing Group
3
Source
III
Source
RID/ADR
UN 1993 3/PG 3
Source
Risk Statements
10
-
20/21/22
-
36/37/38
Source
20/21/22
-
36/38
Source
Safety Statements
16
-
26
-
36
Source
26
-
36/37
Source
GHS Hazard statements
H302
-
H312
-
H315
-
H319
-
H332
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Hazard Class
3
Source
6.1
Source
GHS Signal Word
Warning
Source
German water hazard class
3
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Source
UN Number
1993
Source
UN3276
Source
Physical Property
Boiling Point
128-132°C/20mm
Source
235°C
Source
114-117 °C/20 mmHg(lit.)
Source
235°C
Source
Density
1.059
Source
1.14
Source
1.059 g/mL at 25 °C(lit.)
Source
1.061
Source
Refractive Index
1.5009
Source
1.501
Source
n20/D 1.5009(lit.)
Source
1.5010
Source
Flash Point
43°C
Source
96°C
Source
204.8 °F
Source
96 °C
Source
>100°C(212°F)
Source
Product Information
Purity
97%
Source
98%
Source
Linear Formula
FC6H4CH2CN
Source
Molecule Details
Sigma Aldrich
199346
Packaging
10, 50 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
MDL Number
•
PubChem SID
•
CAS Number
•
Beilstein Number
•
PubChem CID
Harmful (Xn)