2,2-Dimethyl-6-nitrochroman-4-one - CAS 111478-49-0

Catalog:	BB002766
Product Name:	2,2-Dimethyl-6-nitrochroman-4-one
CAS:	111478-49-0
Synonyms:	2,2-dimethyl-6-nitro-3,4-dihydro-2H-1-benzopyran-4-one; 2,2-dimethyl-6-nitro-3H-chromen-4-one

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	2,2-dimethyl-6-nitro-3H-chromen-4-one
Description:	2,2-Dimethyl-6-nitrochroman-4-one (CAS# 111478-49-0) is a useful research chemical.
Molecular Weight:	221.21
Molecular Formula:	C11H11NO4
Canonical SMILES:	CC1(CC(=O)C2=C(O1)C=CC(=C2)[N+](=O)[O-])C
InChI:	InChI=1S/C11H11NO4/c1-11(2)6-9(13)8-5-7(12(14)15)3-4-10(8)16-11/h3-5H,6H2,1-2H3
InChI Key:	SKWGQIKSBYQUAP-UHFFFAOYSA-N
Boiling Point:	365.9 °C at 760 mmHg
Density:	1.27 g/cm³
LogP:	2.86180

Publication Number	Title	Priority Date
AU-2012264875-A1	Spiro-[1,3]-oxazines and spiro-[1,4]-oxazepines as BACE1 and/or BACE2 inhibitors	20110527
AU-2012264875-B2	Spiro-[1,3]-oxazines and spiro-[1,4]-oxazepines as BACE1 and/or BACE2 inhibitors	20110527
CN-103596961-B	Spiral shell-[1,3]-* piperazine and spiral shell-[1,4]-oxygen azepine * as BACE1 and/or BACE2 inhibitor	20110527
EP-2714697-A1	Spiro-[1,3]-oxazines and spiro-[1,4]-oxazepines as bace1 and/or bace2 inhibitors	20110527
EP-2714697-B1	Spiro-[1,3]-oxazines and spiro-[1,4]-oxazepines as bace1 and/or bace2 inhibitors	20110527

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	320
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.06880783
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	221.06880783
Rotatable Bond Count:	0
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8