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1,3,5-Cycloheptatriene

CAT: 0926-FC60817-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FC60817-01Size:50 g
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CAS Number
544-25-2
Synonyms
Tropilidene
MDL Number
MFCD00004146
Smiles
C1C=CC=CC=C1
Molecular Formula
C7H8
Molecular Weight
92.14 g/mol
Controlled
No

Chemical Information

Cycloheptatriene

Cyclohepta-1,3,5-triene is a cycloheptatriene with unsaturation at positions 1, 3 and 5. It is an annulene and a cycloheptatriene.

CAS Number544-25-2
PubChem CID11000
IUPAC Namecyclohepta-1,3,5-triene
Molecular FormulaC7H8
Molecular Weight92.14
XLogP2.6
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity102
SMILES
C1C=CC=CC=C1
InChI
InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
InChIKey
CHVJITGCYZJHLR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cycloheptatriene
CAS: 544-25-2
CID: 11000
Formula: C7H8
MW: 92.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight92.14
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass92.062600255
Monoisotopic Mass92.062600255
Topological Polar Surface Area0 Ų
Heavy Atom Count7
Formal Charge0
Complexity102
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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