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2,3,4-Trichlorophenyl isothiocyanate

CAT: 0127-OR1021126Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
127142-69-2
Purity
=95%
Smiles
Clc1ccc(N=C=S)c(Cl)c1Cl

Chemical Information

2,3,4-Trichlorophenyl isothiocyanate
CAS Number127142-69-2
PubChem CID145582
IUPAC Name1,2,3-trichloro-4-isothiocyanatobenzene
Molecular FormulaC7H2Cl3NS
Molecular Weight238.5
XLogP5.2
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity205
SMILES
C1=CC(=C(C(=C1N=C=S)Cl)Cl)Cl
InChI
InChI=1S/C7H2Cl3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
InChIKey
NUAGIDXAYVLNEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3,4-Trichlorophenyl isothiocyanate
CAS: 127142-69-2
CID: 145582
Formula: C7H2Cl3NS
MW: 238.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.5
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass236.897353
Monoisotopic Mass236.897353
Topological Polar Surface Area44.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity205
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-2660112,3,4-Trichlorophenyl isothiocyanate
sc-2310102,4,5-Trichlorophenyl isothiocyanate
sc-2257142,4,6-Trichlorophenyl isothiocyanate
sc-2256252,3,4-Trifluorophenyl isothiocyanate
sc-2652112- (3,4-Dimethoxyphenyl) ethyl isothiocyanate
sc-3229654-Bromo-2,3-dichlorophenyl isothiocyanate
sc-3229684-Bromo-2,3-difluorophenyl isothiocyanate
IBA90403-012,4-Dimethoxyphenyl isothiocyanate
TRC-D445870-500MG2,4-Difluorophenyl Isothiocyanate
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