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Molecule
ID:7155
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₃ClFN
Molecular Mass
155.5568232
Exact Mass
154.993805
Charge
0
InChI
InChI=1S/C7H3ClFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
InChIKey
GJNJDELEHIGPKJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Cl)ccc1F
Isomeric Smiles
c1(ccc(c(c1)C#N)F)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5760887
LogD (pH = 7.4)
2.5760887
Log P
2.5760887
Molar Refractivity
36.8008
Polarizability
13.760616
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
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
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IUPAC Traditional name
•
IUPAC name
•
Synonyms
Registration numbers
Properties
•
Product Information
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Safety Information
•
Physical Property
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC0037
Matrix Scientific
002093
Sigma Aldrich
548693
Chemik
CHB30700
Enamine
EN300-63966
Bide Pharmatech
BD10195
Alfa Aesar
B23120
Academic Data
PubChem
93653
Names and Identifiers
IUPAC Traditional name
5-chloro-2-fluorobenzonitrile
IUPAC name
5-chloro-2-fluorobenzonitrile
Synonyms
5-Chloro-2-fluorobenzonitrile
5-氯-2-氟苯甲腈
5-Chloro-2-fluorobenzonitrile
2-Fluoro-5-chlorobenzonitrile
Registration numbers
MDL Number
MFCD01631434
PubChem CID
93653
PubChem SID
160970462
24879051
CAS Number
57381-34-7
EC Number
260-710-3
Molecule Details
Sigma Aldrich
548693
Packaging
1, 5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
PubChem CID
•
PubChem SID
•
CAS Number
•
EC Number
Properties
Product Information
Purity
97%
Source
95%
Source
97+%
Source
Linear Formula
ClC6H3(F)CN
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
Storage Warning
IRRITANT
Source
Toxic/Harmful/Irritant
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
Risk Statements
20/21/22
Source
20/21/22
-
36/38
Source
GHS Hazard statements
H302
-
H312
-
H332
Source
H311
-
H302
-
H332
-
H315
-
H319
Source
GHS Precautionary statements
P280
Source
P280H-
P305+P351+P338
-
P309
-
P310
Source
German water hazard class
3
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
GHS Signal Word
Warning
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Safety Statements
26
-
36
Source
26
-
36/37
Source
Hazard Class
6.1
Source
Packing Group
III
Source
UN Number
UN3439
Source
Physical Property
Melting Point
67-70°C
Source
67-70 °C(lit.)
Source
66-69°C
Source
Hydrophobicity(logP)
2.431
Source
Source
Source
Harmful (Xn)