2,2-Dimethylchroman-4-one - CAS 3780-33-4

Name: 2,2-Dimethylchroman-4-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023427
Product Name:	2,2-Dimethylchroman-4-one
CAS:	3780-33-4
Synonyms:	2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one; 2,2-dimethyl-3H-chromen-4-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2,2-dimethyl-3H-chromen-4-one
Description:	2,2-Dimethylchroman-4-one (CAS# 3780-33-4) is a useful research chemical.
Molecular Weight:	176.21
Molecular Formula:	C11H12O2
Canonical SMILES:	CC1(CC(=O)C2=CC=CC=C2O1)C
InChI:	InChI=1S/C11H12O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h3-6H,7H2,1-2H3
InChI Key:	DUTNTKTZIQAPGA-UHFFFAOYSA-N
Boiling Point:	273.159 °C at 760 mmHg
Density:	1.086 g/cm³
LogP:	2.43040

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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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

Publication Number	Title	Priority Date
WO-2020223536-A1	Substituted cyclolakyls as modulators of the integrated stress pathway	20190430
WO-2019185891-A1	Novel use of substituted chroman-6-ols	20180329
WO-2019185894-A1	Novel use of substituted chroman-6-ols	20180329
WO-2019185900-A1	Process for the manufacture of chroman-6-ols with short side chains	20180329
CN-111936483-A	Process for preparing chroman-6-ols having short side chains	20180329

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.083729621
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	176.083729621
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2