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1-Ethyl-3-bromoadamantane

CAT: 0572-TRC-E900280-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E900280-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
878-61-5
Synonyms
1-Bromo-3-ethyladamantane; 1-Bromo-3-ethyltricyclo[3.3.1.13,7]decane
Hazard Statement
Causes serious eye irritation; UN number: UN3077; Packing Group: III
Purity
>95% (GC)
Smiles
CC[C@@]12C[C@H]3C[C@H](C[C@@](Br)(C3)C1)C2
Molecular Formula
C12H19Br
Molecular Weight
243.18
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Bromo-3-ethyladamantane
CAS Number878-61-5
PubChem CID2735567
IUPAC Name1-bromo-3-ethyladamantane
Molecular FormulaC12H19Br
Molecular Weight243.18
XLogP5.1
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity219
SMILES
CCC12CC3CC(C1)CC(C3)(C2)Br
InChI
InChI=1S/C12H19Br/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8H2,1H3
InChIKey
QUUCNKWMKRZRGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Bromo-3-ethyladamantane
CAS: 878-61-5
CID: 2735567
Formula: C12H19Br
MW: 243.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight243.18
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass242.06701
Monoisotopic Mass242.06701
Topological Polar Surface Area0 Ų
Heavy Atom Count13
Formal Charge0
Complexity219
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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