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22134-07-2 molecular structure
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1,3,5-trichloro-2-isothiocyanatobenzene

ChemBase ID: 146579
Molecular Formular: C7H2Cl3NS
Molecular Mass: 238.52148
Monoisotopic Mass: 236.89735311
SMILES and InChIs

SMILES:
c1c(cc(c(c1Cl)N=C=S)Cl)Cl
Canonical SMILES:
S=C=Nc1c(Cl)cc(cc1Cl)Cl
InChI:
InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChIKey:
DSXVZIOQROMOEF-UHFFFAOYSA-N

Cite this record

CBID:146579 http://www.chembase.cn/molecule-146579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trichloro-2-isothiocyanatobenzene
IUPAC Traditional name
1,3,5-trichloro-2-isothiocyanatobenzene
Synonyms
2,4,6-Trichlorophenyl isothiocyanate
2,4,6-三氯异硫氰酸苯酯
2,4,6-三氯苯基异硫氰酸酯
CAS Number
22134-07-2
EC Number
244-798-0
MDL Number
MFCD00041053
Beilstein Number
880716
PubChem SID
24871061
162240773
PubChem CID
123399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.807205  LogD (pH = 7.4) 4.807205 
Log P 4.807205  Molar Refractivity 57.5353 cm3
Polarizability 21.744534 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-75 °C(lit.) expand Show data source
72-76°C expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2923 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
Cl3C6H2NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 474878 external link
Packaging
2 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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