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3-Bromo-4-methylisothiazole

CAT: 0127-OR1066470-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1066470-01Size:50 mg
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CAS Number
1174132-75-2
MDL Number
MFCD12024812
Purity
96%
Smiles
CC1=CSN=C1Br

Chemical Information

3-Bromo-4-methyl-isothiazole
CAS Number1174132-75-2
PubChem CID53407761
IUPAC Name3-bromo-4-methyl-1,2-thiazole
Molecular FormulaC4H4BrNS
Molecular Weight178.05
XLogP2.4
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity68
SMILES
CC1=CSN=C1Br
InChI
InChI=1S/C4H4BrNS/c1-3-2-7-6-4(3)5/h2H,1H3
InChIKey
WPCSBZGLVJFKPP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-4-methyl-isothiazole
CAS: 1174132-75-2
CID: 53407761
Formula: C4H4BrNS
MW: 178.05
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.05
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass176.92478
Monoisotopic Mass176.92478
Topological Polar Surface Area41.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity68.7
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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