4-Bromobutyronitrile - CAS 5332-06-9

Catalog:	BB028138
Product Name:	4-Bromobutyronitrile
CAS:	5332-06-9
Synonyms:	Butanenitrile, 4-bromo-; Butyronitrile, 4-bromo-; 1-Bromo-3-cyanopropane; 3-Bromopropyl Cyanide; 3-Cyanopropyl Bromide; NSC 3972

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Computed Properties

IUPAC Name:	4-bromobutanenitrile
Description:	4-Bromobutyronitrile (CAS# 5332-06-9) is used as a precursor for the preparation of cylopropyl cyanide.
Molecular Weight:	148.00
Molecular Formula:	C4H6BrN
Canonical SMILES:	C(CC#N)CBr
InChI:	InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
InChI Key:	CQPGDDAKTTWVDD-UHFFFAOYSA-N
Boiling Point:	206°C
Melting Point:	104-105°C
Purity:	95%
Density:	1.4967 g/cm3
Appearance:	Clear Colorless to Light Yellow Liquid
Storage:	Store at RT under inert atmosphere
MDL:	MFCD00001971
LogP:	1.68508

Publication Number	Title	Priority Date
CN-112457732-A	Aerogel sound-absorbing noise-reducing heat-insulating coating and preparation method thereof	20201117
CN-112342018-A	Compound APS5-CQD, preparation method thereof and chemiluminescent substrate solution	20201027
CN-111925320-A	Method for efficiently synthesizing polysubstituted 2-pyridone compound	20200812
CN-111187218-A	Application of 1-substituted-1H-imidazole-2-carboxylic acid compounds in preparation of metal Î² -lactamase inhibitor	20200226
CN-111253317-A	1-substituted-1H-imidazole-2-carboxylic acid compound	20200226

PMID	Publication Date	Title	Journal
21294712	20110415	Substrate specificity of haloalkane dehalogenases	The Biochemical journal
19701186	20091001	Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate	Nature chemical biology
15387573	20041001	First synthesis and structure of beta-ketoimine calix[4]arenes: complexation and extraction studies	The Journal of organic chemistry

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Related Functional Groups

Nitrogen Compounds

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[1170836-25-5]
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[78056-67-4]
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[1170836-29-9]
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[514801-07-1]
3-[(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde

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GHS Hazard Statement:	H301 (13.33%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P405, and P501
Signal Word:	Danger

Complexity:	61.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.96836
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.96836
Rotatable Bond Count:	2
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1