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2-Bromophenyl isothiocyanate

CAT: 0024-sc-225247Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-225247Size:5 g
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CAS Number
13037-60-0

Chemical Information

1-Bromo-2-isothiocyanatobenzene
CAS Number13037-60-0
PubChem CID611654
IUPAC Name1-bromo-2-isothiocyanatobenzene
Molecular FormulaC7H4BrNS
Molecular Weight214.08
XLogP4
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)Br
InChI
InChI=1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey
PAFORXDSYWMYGP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Bromo-2-isothiocyanatobenzene
CAS: 13037-60-0
CID: 611654
Formula: C7H4BrNS
MW: 214.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight214.08
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass212.92478
Monoisotopic Mass212.92478
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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sc-272322(S) - (+) -1- (4-Bromophenyl) ethyl isothiocyanate
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sc-2597102-Bromoethyl isothiocyanate
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Alternative Products

CatalogName
NAA037602-Bromophenyl Isothiocyanate
CAA131593-Bromophenyl Isothiocyanate
OR3082-014-Bromophenyl isothiocyanate
P3384Phenethyl Isothiocyanate (2-Phenylethyl isothiocyanate)
266922-012-Bromoethyl isothiocyanate
267359-012-Chloroethyl isothiocyanate
OR1085160-012-Naphthyl isothiocyanate
OR10213182-Pentyl isothiocyanate
OR10213102-Nitrophenyl isothiocyanate
OR2781-012-Methoxyethyl isothiocyanate

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