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Molecule
ID:9079
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₃F₂N
Molecular Mass
139.1022264
Exact Mass
139.02335554
Charge
0
InChI
InChI=1S/C7H3F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey
CQXZSEXZQVKCHW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(F)cc(c1)F
Isomeric Smiles
C(#N)c1cc(F)cc(c1)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1147459
LogD (pH = 7.4)
2.1147459
Log P
2.1147459
Molar Refractivity
32.2124
Polarizability
11.610881
Polar Surface Area
23.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Commercial Catalog
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC name
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IUPAC Traditional name
Registration numbers
Properties
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Physical Property
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Safety Information
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC2684
Matrix Scientific
005207
Sigma Aldrich
290203
Chemik
CHB29700
Enamine
EN300-55726
Bide Pharmatech
BD8131
Alfa Aesar
B21347
A&J Pharmtech
AJA-O419
Academic Data
PubChem
587204
Names and Identifiers
Synonyms
3,5-Difluorobenzonitrile
3,5-Difluorobenzonitrile
3,5-二氟苯腈
3,5-Difluorobenzonitrile 98%
3,5-二氟苯甲腈
IUPAC name
3,5-difluorobenzonitrile
IUPAC Traditional name
3,5-difluorobenzonitrile
Registration numbers
EC Number
264-752-3
MDL Number
MFCD00010311
PubChem SID
160972386
24857435
PubChem CID
587204
CAS Number
64248-63-1
Beilstein Number
2082206
Properties
Physical Property
Melting Point
84-86°C
Source
86-87°C
Source
84-86 °C(lit.)
Source
83-88°C
Source
Boiling Point
166°C
Source
160°C
Source
Hydrophobicity(logP)
1.861
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
IRRITANT, IRRITANT-HARMFUL
Source
Toxic/Harmful
Source
TSCA Listed
false
Source
否
Source
GHS Signal Word
Warning
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
GHS Hazard statements
H302
-
H312
-
H315
-
H319
-
H332
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
-
H335
Source
Safety Statements
26
-
36
Source
26
-
36/37
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
Risk Statements
20/21/22
-
36/37/38
Source
Hazard Class
6.1
Source
Packing Group
III
Source
UN Number
UN3439
Source
Product Information
Purity
98%
Source
99%
Source
95%
Source
Linear Formula
F2C6H3CN
Source
Molecule Details
Sigma Aldrich
290203
Packaging
1, 5 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
•
PubChem CID
•
CAS Number
•
Beilstein Number
Harmful (Xn)
