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7051-52-7 | 1,1'-Bicyclobutyl
CAS No: 7051-52-7 Catalog No: AG005IGM MDL No:
Product Description
Catalog Number:
AG005IGM
Chemical Name:
1,1'-Bicyclobutyl
CAS Number:
7051-52-7
Molecular Formula:
C8H14
Molecular Weight:
110.1968
IUPAC Name:
cyclobutylcyclobutane
InChI:
InChI=1S/C8H14/c1-3-7(4-1)8-5-2-6-8/h7-8H,1-6H2
InChI Key:
DENCHDMOLAALHN-UHFFFAOYSA-N
SMILES:
C1CC(C1)C1CCC1
Properties
Complexity:
66
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
110.11g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
110.2g/mol
Monoisotopic Mass:
110.11g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Synthesis of a bicyclobutane fatty acid identified from the cyanobacterium Anabaena PCC 7120. | Angewandte Chemie (International ed. in English) 20111010 |
| Photoexcited conversion of gauche-1,3-butadiene to bicyclobutane via a conical intersection: energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation. | The Journal of chemical physics 20110714 |
| A solid-state trimerisation of a diene diacid affords a bicyclobutyl: reactant structure from X-ray powder data and product separation and structure determination via co-crystallisation. | Chemical communications (Cambridge, England) 20110107 |
| Computational insight into the Rh-mediated activation of white phosphorus. | Inorganic chemistry 20110103 |
| Ab initio study of the pathways and barriers of tricyclo[4.1.0.0(2,7)]heptene isomerization. | The journal of physical chemistry. A 20101104 |
| Chemistry of hexafluorobicyclo[1.1.0]butane: a computational study. | The Journal of organic chemistry 20101001 |
| An ESR analysis of the mechanism of pericyclic reactions of bicyclobutane. | Organic & biomolecular chemistry 20090607 |
| Computational investigation of the mechanism of addition of singlet carbenes to bicyclobutanes. | The Journal of organic chemistry 20090605 |
| Energy barriers in the conversion of bicyclobutane to gauche-1,3-butadiene from the anti-hermitian contracted Schrödinger equation. | The journal of physical chemistry. A 20081225 |
| Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene. | The Journal of chemical physics 20080421 |
| CASPT2//CASSCF study on the photolysis mechanism of 2,3-diazabicyclo[2.1.1]hex-2-ene: alpha C-N versus beta C-C cleavage. | The Journal of organic chemistry 20061124 |
| Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 9--Bicyclobutane-containing polycycloalkanes. | Magnetic resonance in chemistry : MRC 20041001 |
| On the electronic structures of the 1,3-diboracyclobutane-1,3-diyls and their valence isomers with a B2E2 skeleton (E=N, P, As). | Chemistry (Weinheim an der Bergstrasse, Germany) 20030804 |
| The azulene-to-naphthalene rearrangement revisited: a DFT study of intramolecular and radical-promoted mechanisms. | Journal of the American Chemical Society 20030507 |
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