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3-Chlorophenyl isothiocyanate

CAT: 0127-OR30186-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR30186-01Size:5 g
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CAS Number
2392-68-9
MDL Number
MFCD00004805
Purity
97%
Smiles
Clc1cccc(c1)N=C=S

Chemical Information

3-Chlorophenyl isothiocyanate
CAS Number2392-68-9
PubChem CID75449
IUPAC Name1-chloro-3-isothiocyanatobenzene
Molecular FormulaC7H4ClNS
Molecular Weight169.63
XLogP4.1
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity154
SMILES
C1=CC(=CC(=C1)Cl)N=C=S
InChI
InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
WGXCKFMVBAOIFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Chlorophenyl isothiocyanate
CAS: 2392-68-9
CID: 75449
Formula: C7H4ClNS
MW: 169.63
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.63
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass168.9752980
Monoisotopic Mass168.9752980
Topological Polar Surface Area44.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity154
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
C6030-013-Chlorophenyl isothiocyanate
sc-230224D2-Chlorophenyl isothiocyanate
sc-2388234-Chlorophenyl isothiocyanate
sc-261792A4-Bromo-3-chlorophenyl isothiocyanate
C17720P-Chlorophenyl isothiocyanate
sc-3227543,5-Bis (trifluoromethyl) -2-chlorophenyl isothiocyanate
C175602- (4-Chlorophenyl) ethyl isothiocyanate
YDA041694-Bromo-2-chlorophenyl isothiocyanate
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