2-Bromobutyric acid - CAS 80-58-0

Catalog:	BB036527
Product Name:	2-Bromobutyric acid
CAS:	80-58-0
Synonyms:	2-bromobutanoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-bromobutanoic acid
Description:	2-Bromobutyric acid (CAS# 80-58-0) is a useful research chemical.
Molecular Weight:	167.00
Molecular Formula:	C4H7BrO2
Canonical SMILES:	CCC(C(=O)O)Br
InChI:	InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
InChI Key:	YAQLSKVCTLCIIE-UHFFFAOYSA-N
Boiling Point:	214-217 °C
Purity:	99 %
Density:	1.567 g/cm³
Appearance:	Oily liquid
MDL:	MFCD00004216
LogP:	1.24450
Vapor Pressure:	0.1 [mmHg]

Publication Number	Title	Priority Date
CN-113416268-A	Brominated hydrogenated nitrile rubber and preparation method and application thereof	20210518
CN-113270584-A	Ionic supermolecule adhesive, preparation method and application	20210513
CN-113307776-A	Preparation and application of bispecific antibody for recognizing albendazole and carbendazim	20210420
CN-112195203-A	Method for synthesizing (S) -2-aminobutanamide by enzyme method	20201110
CN-112341493-A	Mitochondrial targeting melatonin modified based on triphenylphosphine and preparation method and application thereof	20201021

PMID	Publication Date	Title	Journal
22162199	20120102	Design, synthesis and biological evaluation of Trypanosoma brucei trypanothione synthetase inhibitors	ChemMedChem
22076762	20111001	DNA binding, antiviral activities and cytotoxicity of new furochromone and benzofuran derivatives	Archives of pharmacal research
21579818	20100120	Ethyl 2-(3-acetyl-6-methyl-2-oxo-2H-pyran-4-yl-oxy)acetate	Acta crystallographica. Section E, Structure reports online
19759108	20091001	2-18F-Fluoropropionic acid as a PET imaging agent for prostate cancer	Journal of nuclear medicine : official publication, Society of Nuclear Medicine
19361987	20090515	Design, synthesis and biological evaluation of novel 2-[(2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-ylidene)hydrazono]-1,3-thiazolidin-4-ones as a new class of antimicrobial agents	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	72.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.96294
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.96294
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4