3,3-Dimethylacryloyl chloride - CAS 3350-78-5

Catalog:	BB021749
Product Name:	3,3-Dimethylacryloyl chloride
CAS:	3350-78-5
Synonyms:	3-methylbut-2-enoyl chloride

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Computed Properties

IUPAC Name:	3-methylbut-2-enoyl chloride
Description:	3,3-Dimethylacryloyl chloride (CAS# 3350-78-5) is a reactant in the synthesis of novel 4-substituted coumarin derivative, which exhibits significant antiproliferative activity toward tumor cells.
Molecular Weight:	118.56
Molecular Formula:	C5H7ClO
Canonical SMILES:	CC(=CC(=O)Cl)C
InChI:	InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3
InChI Key:	BDUBTLFQHNYXPC-UHFFFAOYSA-N
Boiling Point:	145-147 ℃
Purity:	95 %
Density:	1.065 g/cm³
Appearance:	Clear colorless to yellow liquid
Storage:	2-8 ℃
MDL:	MFCD00000730
LogP:	1.71800

Publication Number	Title	Priority Date
CN-112047917-A	Xanthohumol derivative and preparation method and application thereof	20200912
EP-3901125-A1	Processes for preparing 2-isopropenyl-5-methyl-4-hexenoic acid, 2-isopropenyl-5-methyl-4-hexen-1-ol, and a carboxylate ester thereof	20200421
US-2021323902-A1	Processes for preparing 2-isopropenyl-5-methyl-4-hexenoic acid, 2-isopropenyl-5-methyl-4-hexen-1-ol, and a carboxylate ester thereof	20200421
WO-2021195626-A1	The use of molecularly imprinted polymers for the rapid detection of emerging viral outbreaks	20200327
US-2021246270-A1	Actinically-crosslinkable polysiloxane-polyglycerol block copolymers and methods of making and use thereof	20200127

PMID	Publication Date	Title	Journal
18164518	20080801	Synthesis of potential Rho-kinase inhibitors based on the chemistry of an original heterocycle: 4,4-dimethyl-3,4-dihydro-1H-quinolin-2-one	European journal of medicinal chemistry

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	101
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.0185425
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	118.0185425
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2