1,3-Cycloheptadiene - CAS 4054-38-0

Catalog:	BB024559
Product Name:	1,3-Cycloheptadiene
CAS:	4054-38-0
Synonyms:	cyclohepta-1,3-diene

Technical Data

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Computed Properties

IUPAC Name:	cyclohepta-1,3-diene
Description:	1,3-Cycloheptadiene (CAS# 4054-38-0) is a useful research chemical compound.
Molecular Weight:	94.15
Molecular Formula:	C7H10
Canonical SMILES:	C1CC=CC=CC1
InChI:	InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
InChI Key:	GWYPDXLJACEENP-UHFFFAOYSA-N
Boiling Point:	120.5 °C at 760 mmHg
Purity:	95 %
Density:	0.868 g/cm³
Storage:	2-8 °C
LogP:	2.28270

Publication Number	Title	Priority Date
WO-2020124090-A1	Aqueous based pharmaceutical formulations of 1,2-dihydropyridine compounds	20181214
CN-113226286-A	Water-based pharmaceutical formulations of 1, 2-dihydropyridine compounds	20181214
EP-3893844-A1	Aqueous based pharmaceutical formulations of 1,2-dihydropyridine compounds	20181214
KR-20210107644-A	Aqueous-Based Pharmaceutical Formulations of 1,2-Dihydropyridine Compounds	20181214
WO-2015155753-A2	Novel linkers and their uses in specific conjugation of drugs to a biological molecule	20150810

PMID	Publication Date	Title	Journal
22829474	20120820	Palladium-mediated phosphine-dependent chemoselective bisallylic alkylation leading to spirocarbocycles	Angewandte Chemie (International ed. in English)
22777682	20120806	A density functional theory investigation of the cobalt-mediated η5-pentadienyl/alkyne [5+2] cycloaddition reaction: mechanistic insight and substituent effects	Chemistry (Weinheim an der Bergstrasse, Germany)
22782867	20120806	Symmetry-enthalpy correlations in Diels-Alder reactions	Chemistry (Weinheim an der Bergstrasse, Germany)
22204279	20120203	Fragmentation of β-hydroxy hydroperoxides	The Journal of organic chemistry
22007633	20111214	Hyperaromatic stabilization of arenium ions: cyclohexa- and cycloheptadienyl cations-experimental and calculated stabilities and ring currents	Journal of the American Chemical Society

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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P301+P310, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	76.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	94.078250319
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	94.078250319
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7