2',5'-Dimethoxypropiophenone - CAS 5803-30-5

Catalog:	BB029911
Product Name:	2',5'-Dimethoxypropiophenone
CAS:	5803-30-5
Synonyms:	1-(2,5-dimethoxyphenyl)-1-propanone; 1-(2,5-dimethoxyphenyl)propan-1-one

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Computed Properties

IUPAC Name:	1-(2,5-dimethoxyphenyl)propan-1-one
Description:	2',5'-Dimethoxypropiophenone (CAS# 5803-30-5) is a component of essential oils of some plants in the Asarum genus. It is also a useful building block and has been used in the preparation of methoxamine hydrochloride.
Molecular Weight:	194.23
Molecular Formula:	C11H14O3
Canonical SMILES:	CCC(=O)C1=C(C=CC(=C1)OC)OC
InChI:	InChI=1S/C11H14O3/c1-4-10(12)9-7-8(13-2)5-6-11(9)14-3/h5-7H,4H2,1-3H3
InChI Key:	DKVCHMQHUMLKPO-UHFFFAOYSA-N
Boiling Point:	291.9 °C at 760 mmHg
Density:	1.047 g/cm³
LogP:	2.60660

Publication Number	Title	Priority Date
US-2014194452-A1	Pyrazolyl-Based Carboxamides II	20130110
US-9078899-B2	Pyrazolyl-based carboxamides II	20130110
WO-2014108336-A1	Pyrazolyl-based carboxamides ii as crac channel inhibitors	20130110
US-8492548-B2	Alkaloid aminoester derivatives and medicinal compositions thereof	20100622
JP-2008297235-A	Process for producing optically active perfluoroalkyl group-containing compound	20070531

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Related Functional Groups

Carbonyl Compounds

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P310, P305+P351+P338, P321, P330, P337+P313, P405, and P501
Signal Word:	Danger

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.094294304
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	194.094294304
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2