5-Chlorovaleronitrile - CAS 6280-87-1

Catalog:	BB031815
Product Name:	5-Chlorovaleronitrile
CAS:	6280-87-1
Synonyms:	5-chloropentanenitrile

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Computed Properties

IUPAC Name:	5-chloropentanenitrile
Description:	5-Chlorovaleronitrile (CAS# 6280-87-1) is used as a reagent in the synthesis of cyanoguanidine derivatives which exhibit dual histamine H1 and H2 receptor antagonist activity. Also used in the synthesis of purine derivatives which exhibit antimicrobial activity.
Molecular Weight:	117.58
Molecular Formula:	C5H8ClN
Canonical SMILES:	C(CCCl)CC#N
InChI:	InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
InChI Key:	JSAWFGSXRPCFSW-UHFFFAOYSA-N
Boiling Point:	92-93 ℃ (10 mmHg)
Purity:	95 %
Density:	1.045 g/cm³
MDL:	MFCD00001977
LogP:	1.91908

Publication Number	Title	Priority Date
CN-112595797-A	Method for determining apixaban intermediate through gas chromatography	20210105
CN-112501063-A	Lactobacillus plantarum LZU-J-TSL6 capable of highly producing GABA and application thereof	20201203
CN-112159336-A	Preparation method of high-purity aryne substituted nitrile compound	20200916
CN-111517986-A	Novel method for preparing aliphatic trinitrile and aliphatic trinitrile prepared by using same	20200612
CN-111233777-A	Synthesis method of N-cyclohexyl-5- (4-chlorobutyl) -1H-tetrazole	20200331

PMID	Publication Date	Title	Journal
21522395	20110216	5-(3,6-Dibromo-9H-carbazol-9-yl)penta-nenitrile	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile
[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 (91.3%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	71.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	117.0345270
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	117.0345270
Rotatable Bond Count:	3
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2