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Molecule
ID:52018
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₂Cl₃NS
Molecular Mass
238.52148
Exact Mass
236.89735311
Charge
0
InChI
InChI=1S/C7H2Cl3NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
InChIKey
PJLRSYLEFZNICX-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(c(c1)Cl)Cl)Cl)N=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.8072047
LogD (pH = 7.4)
4.807205
Log P
4.807205
Molar Refractivity
57.5353
Polarizability
21.746727
Polar Surface Area
12.36
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
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RDKit
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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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Product Information
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Safety 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
Academic Data
PubChem
123408
Commercial Catalog
Matrix Scientific
056624
Sigma Aldrich
630004
Alfa Aesar
L11551
Names and Identifiers
Synonyms
2,4,5-Trichlorophenyl isothiocyanate
2,4,5-三氯异硫氰酸苯酯
2,4,5-三氯苯硫代异氰酸酯
2,4,5-Trichlorophenyl isothiocyanate
IUPAC name
1,2,4-trichloro-5-isothiocyanatobenzene
IUPAC Traditional name
1,2,4-trichloro-5-isothiocyanatobenzene
Registration numbers
MDL Number
MFCD00041052
CAS Number
23165-46-0
Beilstein Number
881221
EC Number
245-471-5
PubChem CID
123408
PubChem SID
162056781
24882281
Molecule Details
Sigma Aldrich
630004
Packaging
1 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
CAS Number
•
Beilstein Number
•
EC Number
•
PubChem CID
•
PubChem SID
Properties
Physical Property
Boiling Point
142°C/1mm
Source
141-142°C/1mm
Source
Melting Point
43-45°C
Source
44-48 °C(lit.)
Source
42-47°C
Source
Product Information
Purity
98%
Source
97%
Source
Cl3C6H2NCS
Source
Safety Information
false
Source
否
Source
Download link
Source
Download link
Source
IRRITANT-HARMFUL
Source
Moisture Sensitive
Source
GHS Signal Word
Danger
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P260
-
P303+P361+P353
-
P305+P351+P338
-
P301+P330+P331
-
P405
-P501A
Source
GHS Pictograms
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
GHS Hazard statements
H312
-
H315
-
H317
-
H318
-
H332
-
H335
-
H413
Source
H331
-
H302
-
H312
-
H314
-
H318
Source
German water hazard class
3
Source
Risk Statements
20/21/22
-
37/38
-
41
-
42/43
Source
20/21/22
-
34
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
Corrosive (C)
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
Safety Statements
36/37/39
-
45
Source
26
-
36/37/39
-
45
Source
Hazard Class
8
Source
Packing Group
III
Source
UN Number
UN2923
Source
Linear Formula
TSCA Listed
MSDS Link
Storage Warning
Source
Source
Source
Source
Harmful (Xn)
Corrosive (C)