Benzocyclobuten-1(2H)-one - CAS 3469-06-5

Catalog:	BB022241
Product Name:	Benzocyclobuten-1(2H)-one
CAS:	3469-06-5
Synonyms:	7-bicyclo[4.2.0]octa-1,3,5-trienone; bicyclo[4.2.0]octa-1,3,5-trien-7-one

Technical Data

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Computed Properties

IUPAC Name:	bicyclo[4.2.0]octa-1,3,5-trien-7-one
Description:	Benzocyclobuten-1(2H)-one (CAS# 3469-06-5) is a useful research chemical.
Molecular Weight:	118.13
Molecular Formula:	C8H6O
Canonical SMILES:	C1C2=CC=CC=C2C1=O
InChI:	InChI=1S/C8H6O/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2
InChI Key:	XOGFXHMYHKGOGP-UHFFFAOYSA-N
Boiling Point:	219.6 °C at 760 mmHg
Density:	1.214 g/cm³
MDL:	MFCD01652340
LogP:	1.42540

Publication Number	Title	Priority Date
CN-105610524-A	Organic flexible film microwave signal detector and manufacture method thereof	20151106
EP-3189048-A1	Aminoindane-, aminotetrahydronaphthalene- and aminobenzocyclobutane-derived prmt5-inhibitors	20140903
US-10005792-B2	Aminoindane-, aminotetrahydronaphthalene- and aminobenzocyclobutane-derived PRMT5-inhibitors	20140903
US-2017313713-A1	Aminoindane-, aminotetrahydronaphthalene- and aminobenzocyclobutane-derived prmt5-inhibitors	20140903
WO-2016034671-A1	Aminoindane-, aminotetrahydronaphthalene- and aminobenzocyclobutane-derived prmt5-inhibitors	20140903

PMID	Publication Date	Title	Journal
22007606	20111115	The atmospheric photolysis of o-tolualdehyde	Environmental science & technology
19231851	20090319	Novel 3,4-diazabenzotropone compounds (2,3-benzodiazepin-5-ones): synthesis, unique reactivity, and biological evaluation	Organic letters
17451241	20070516	Observable azacyclobutenone ylides with antiaromatic character from 2-diazoacetyl-azaaromatics	Journal of the American Chemical Society
12636365	20030321	Through-shell alkyllithium additions and borane reductions	The Journal of organic chemistry
11820884	20020207	Light-induced decarboxylation of (o-acylphenyl)acetic acids	Organic letters

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.041864811
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	118.041864811
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1