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3,4-Dichlorophenyl isothiocyanate

CAT: 0127-OR28888-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
6590-94-9
Synonyms
1,2-Dichloro-4-isothiocyanatobenzene
MDL Number
MFCD00037828
Purity
98%
Smiles
Clc1ccc(cc1Cl)N=C=S
Storage Conditions
Store at 2-8°C

Chemical Information

1,2-Dichloro-4-isothiocyanatobenzene
CAS Number6590-94-9
PubChem CID23065
IUPAC Name1,2-dichloro-4-isothiocyanatobenzene
Molecular FormulaC7H3Cl2NS
Molecular Weight204.08
XLogP4.8
Topological Polar Surface Area44.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity179
SMILES
C1=CC(=C(C=C1N=C=S)Cl)Cl
InChI
InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey
OSBIEFWIIINTNJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dichloro-4-isothiocyanatobenzene
CAS: 6590-94-9
CID: 23065
Formula: C7H3Cl2NS
MW: 204.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.08
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass202.9363257
Monoisotopic Mass202.9363257
Topological Polar Surface Area44.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity179
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

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sc-2308162,3-Dichlorophenyl isothiocyanate
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sc-3355732,6-Dibromo-3,4-dichlorophenyl isothiocyanate
sc-3365774,6-Dibromo-2,3-dichlorophenyl isothiocyanate
sc-3220482,4-Dibromo-3,5-dichlorophenyl isothiocyanate
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