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2-Chlorophenyl isothiocyanate

CAT: 0024-sc-230224BSize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-230224BSize:25 g
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CAS Number
2740-81-0

Chemical Information

1-Chloro-2-isothiocyanatobenzene
CAS Number2740-81-0
PubChem CID123171
IUPAC Name1-chloro-2-isothiocyanatobenzene
Molecular FormulaC7H4ClNS
Molecular Weight169.63
XLogP3.9
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=C(C(=C1)N=C=S)Cl
InChI
InChI=1S/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey
DASSPOJBUMBXLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Chloro-2-isothiocyanatobenzene
CAS: 2740-81-0
CID: 123171
Formula: C7H4ClNS
MW: 169.63
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.63
XLogP33.9
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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OR28846-012-Chlorophenyl isothiocyanate
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OR3220702- (4-Chlorophenyl) ethyl isothiocyanate
C17720P-Chlorophenyl isothiocyanate
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OR47424-Bromo-3-chlorophenyl isothiocyanate
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