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7-bromohept-1-yne

CAT: 0572-TRC-B758285-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B758285-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
81216-14-0
Hazard Statement
Combustible liquid and vapour; UN number: UN2810; Packing Group: III
Smiles
BrCCCCCC#C
Molecular Formula
C7H11Br
Molecular Weight
175.07
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

7-Bromohept-1-yne
CAS Number81216-14-0
PubChem CID13267101
IUPAC Name7-bromohept-1-yne
Molecular FormulaC7H11Br
Molecular Weight175.07
XLogP2.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity77
SMILES
C#CCCCCCBr
InChI
InChI=1S/C7H11Br/c1-2-3-4-5-6-7-8/h1H,3-7H2
InChIKey
SCHBMYWHADQVBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Bromohept-1-yne
CAS: 81216-14-0
CID: 13267101
Formula: C7H11Br
MW: 175.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight175.07
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass174.00441
Monoisotopic Mass174.00441
Topological Polar Surface Area0 Ų
Heavy Atom Count8
Formal Charge0
Complexity77.6
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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