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5-Bromo-2-methylisoindoline

CAT: 0127-OR1074471-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1074471-01Size:100 mg
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CAS Number
107834-37-7
MDL Number
MFCD18071921
Purity
97%
Smiles
CN1CC2=C(C=C(Br)C=C2)C1

Chemical Information

5-Bromo-2-methylisoindoline
CAS Number107834-37-7
PubChem CID285848
IUPAC Name5-bromo-2-methyl-1,3-dihydroisoindole
Molecular FormulaC9H10BrN
Molecular Weight212.09
XLogP2
Topological Polar Surface Area3.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity148
SMILES
CN1CC2=C(C1)C=C(C=C2)Br
InChI
InChI=1S/C9H10BrN/c1-11-5-7-2-3-9(10)4-8(7)6-11/h2-4H,5-6H2,1H3
InChIKey
MOUHJQRCBSCPEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromo-2-methylisoindoline
CAS: 107834-37-7
CID: 285848
Formula: C9H10BrN
MW: 212.09
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight212.09
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass210.99966
Monoisotopic Mass210.99966
Topological Polar Surface Area3.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity148
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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