3-Oxabicyclo[3.2.0]heptane-2,4-dione - CAS 4462-96-8

Catalog:	BB025671
Product Name:	3-Oxabicyclo[3.2.0]heptane-2,4-dione
CAS:	4462-96-8
Synonyms:	3-oxabicyclo[3.2.0]heptane-2,4-dione; 3-oxabicyclo[3.2.0]heptane-2,4-dione

Technical Data

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Computed Properties

IUPAC Name:	3-oxabicyclo[3.2.0]heptane-2,4-dione
Description:	3-Oxabicyclo[3.2.0]heptane-2,4-dione (CAS# 4462-96-8) is a useful research chemical.
Molecular Weight:	126.11
Molecular Formula:	C6H6O3
Canonical SMILES:	C1CC2C1C(=O)OC2=O
InChI:	InChI=1S/C6H6O3/c7-5-3-1-2-4(3)6(8)9-5/h3-4H,1-2H2
InChI Key:	NMNZZIMBGSGRPN-UHFFFAOYSA-N
Appearance:	Solid
MDL:	MFCD00799396
LogP:	0.09600

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GHS Hazard Statement:	H302 (95%): 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:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.031694049
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	126.031694049
Rotatable Bond Count:	0
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1