4-Bromobutyl acetate - CAS 4753-59-7

Catalog:	BB026337
Product Name:	4-Bromobutyl acetate
CAS:	4753-59-7
Synonyms:	4-bromobutyl acetate

Technical Data

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Computed Properties

IUPAC Name:	4-bromobutyl acetate
Description:	4-Bromobutyl acetate (CAS# 4753-59-7) is a useful synthetic intermediate. It was used in the synthesis of 9-alkylguanine derivative. It can also be used to prepare potent heat shock protein 90 inhibitors.
Molecular Weight:	195.05
Molecular Formula:	C6H11BrO2
Canonical SMILES:	CC(=O)OCCCCBr
InChI:	InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChI Key:	UOABIRUEGSGTSA-UHFFFAOYSA-N
Boiling Point:	92-93 ℃ (12 mmHg)
Density:	1.348 g/cm³
Appearance:	Colorless clear liquid
MDL:	MFCD00000263
LogP:	1.72460

Publication Number	Title	Priority Date
RU-2754441-C2	New cdk8/19 inhibitors	20191230
WO-2021033200-A1	A process for preparation of sultones	20190821
WO-2020178053-A1	Phenol derivatives for use as antimicrobial, antibacterial, bactericide	20190307
CN-111454204-A	Dichloropropylene ether compound containing cyanopyridine, preparation method and application thereof, and pesticide	20190122
CN-111377821-A	Method for synthesizing 4-isopropylamino-1-butanol	20181228

PMID	Publication Date	Title	Journal
21727893	20110704	Synthesis and anticancer activity of some new s-glycosyl and s-alkyl 1,2,4-triazinone derivatives	Molecules (Basel, Switzerland)
21774629	20110501	Synthesis of acyclovir and HBG analogues having nicotinonitrile and its 2-methyloxy 1,2,3-triazole	Nucleosides, nucleotides & nucleic acids
18260013	20080301	Synthesis and activity against HBV of novel Tetra-seconucleoside analogues of dyphlline having the acyclic chains of ACV and HBG	Nucleosides, nucleotides & nucleic acids

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	83.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.99424
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.99424
Rotatable Bond Count:	5
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2