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Molecule
ID:7341
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₃ClF₃N
Molecular Mass
205.5643296
Exact Mass
204.99061144
Charge
0
InChI
InChI=1S/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
InChIKey
LCISFYAQKHOWBP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1cc(C#N)c(cc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3112352
LogD (pH = 7.4)
3.3112352
Log P
3.3112352
Molar Refractivity
42.5581
Polarizability
15.369368
Polar Surface Area
23.79
Rotatable Bonds
1
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
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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
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Commercial Catalog
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Academic Data
Names and Identifiers
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IUPAC name
•
IUPAC Traditional name
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Synonyms
Registration numbers
Properties
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Product Information
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Safety Information
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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
PC1714
Matrix Scientific
002339
Maybridge
TL00334
InterBioScreen
BB_SC-3004
Sigma Aldrich
365793
Chemik
CHB34000
Enamine
EN300-38894
Alfa Aesar
B20012
Academic Data
PubChem
67604
Names and Identifiers
IUPAC name
2-chloro-5-(trifluoromethyl)benzonitrile
IUPAC Traditional name
2-chloro-5-(trifluoromethyl)benzonitrile
Synonyms
4-Chloro-3-cyanobenzotrifluoride
2-chloro-5-(trifluoromethyl)benzonitrile
2-Chloro-5-(trifluoromethyl)benzonitrile 98%
4-Chloro-3-cyanobenzotrifluoride
2-Chloro-5-(trifluoromethyl)benzonitrile
2-氯-5-(三氟甲基)苯甲腈
2-Chloro-5-trifluoromethylbenzonitrile
Registration numbers
MDL Number
MFCD00019742
CAS Number
328-87-0
PubChem CID
67604
PubChem SID
160970648
24862578
Beilstein Number
1912184
EC Number
206-338-7
Molecule Details
Sigma Aldrich
365793
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
•
CAS Number
•
PubChem CID
•
PubChem SID
•
Beilstein Number
•
EC Number
Properties
Product Information
Purity
98%
Source
97%
Source
95%
Source
98+%
Source
Linear Formula
ClC6H3(CF3)CN
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
false
Source
是
Source
IRRITANT, TOXIC
Source
Irritant
Source
Irritant (Xi)
Warning
Source
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
P261
-
P305+P351+P338
Source
P280H-
P305+P351+P338
-
P309
-
P310
Source
26
-
36
Source
26
-
36/37
Source
36/37/38
Source
20/21/22
-
36/38
Source
H315
-
H319
-
H335
Source
H311
-
H302
-
H332
-
H315
-
H319
Source
3
Source
dust mask type N95 (US), Eyeshields, Gloves
Source
UN3439
Source
6.1
Source
III
Source
Physical Property
35-37°C
Source
43-44°C
Source
38-42 °C(lit.)
Source
40 - 41°C
Source
36-41°C
Source
108-109°C/10mm
Source
210-212°C
Source
210-212 °C(lit.)
Source
Harmful (X)
Source
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Source
210-212°C
Source
Density
1.481
Source
1.481 g/mL at 25 °C(lit.)
Source
Flash Point
101°C
Source
213.8 °F
Source
101 °C
Source
101°C(213°F)
Source
Hydrophobicity(logP)
3.041
Source
TSCA Listed
Storage Warning
European Hazard Symbols
GHS Signal Word
GHS Pictograms
GHS Precautionary statements
Safety Statements
Risk Statements
GHS Hazard statements
German water hazard class
Personal Protective Equipment
UN Number
Hazard Class
Packing Group
Melting Point
Boiling Point
Irritant (Xi)
Harmful (X)