4-Chlorobutyraldehyde Diethyl Acetal - CAS 6139-83-9

Catalog:	BB031088
Product Name:	4-Chlorobutyraldehyde Diethyl Acetal
CAS:	6139-83-9
Synonyms:	4-chloro-1,1-diethoxybutane; 4-chloro-1,1-diethoxybutane

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Computed Properties

IUPAC Name:	4-chloro-1,1-diethoxybutane
Description:	4-Chlorobutyraldehyde Diethyl Acetal (CAS# 6139-83-9) is a compound useful in organic synthesis. It is used in preparation of Fendiline derivatives as KRAS modulators.
Molecular Weight:	180.67
Molecular Formula:	C8H17ClO2
Canonical SMILES:	CCOC(CCCCl)OCC
InChI:	InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
InChI Key:	JGGRHRMHOUWCDX-UHFFFAOYSA-N
Boiling Point:	208.6 °C
Density:	0.976 g/cm³
MDL:	MFCD00671476
LogP:	2.40450

Publication Number	Title	Priority Date
WO-2021050612-A1	Compositions and methods for the treatment of respiratory syncytial virus	20190909
WO-2020252396-A1	Compositions and methods for the treatment of respiratory syncytial virus	20190613
WO-2020181143-A1	Fendiline derivatives	20190305
EP-3487854-A1	The method for manufacture of brexpiprazole, intermediates used in this method, and the method for manufacture thereof	20160719
WO-2018015354-A1	The method for manufacture of brexpiprazole, intermediates used in this method, and the method for manufacture thereof	20160719

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Related Functional Groups

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[956439-56-8]
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[957292-12-5]
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[1016519-61-1]
2-(Methyl-2-pyridylamino)acetic Acid

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GHS Hazard Statement:	H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	72.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.0917075
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.0917075
Rotatable Bond Count:	7
Topological Polar Surface Area:	18.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1