1,4-Dichloro-2-butyne - CAS 821-10-3

Name: 1,4-Dichloro-2-butyne
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB036756
Product Name:	1,4-Dichloro-2-butyne
CAS:	821-10-3
Synonyms:	1,4-dichlorobut-2-yne

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1,4-dichlorobut-2-yne
Description:	1,4-Dichloro-2-butyne (CAS# 821-10-3) is used in the approach of the 20S-camptothecin family of antitumor agents.
Molecular Weight:	122.98
Molecular Formula:	C4H4Cl2
Canonical SMILES:	C(C#CCCl)Cl
InChI:	InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2
InChI Key:	RCHDLEVSZBOHOS-UHFFFAOYSA-N
Boiling Point:	165-168 °C
Melting Point:	-34.5 °C
Purity:	> 95.0 % (GC)
Density:	1.258 g/cm³
Appearance:	Clear colorless to yellowish liquid
Storage:	2-8 °C
MDL:	MFCD00000981
LogP:	1.46740
Vapor Pressure:	1.86 [mmHg]

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Related Functional Groups

Halides

[859473-05-5]C9H6Cl2N2S
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[134005-20-2]C4H6I2
(Z)-1,3-Diiodo-2-butene
[1225940-17-9]C11H9ClF3N3
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[2367-82-0]C6H2F4
1,2,3,5-Tetrafluorobenzene
[1820736-42-2]C11H11ClF3N3
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride

GHS Hazard Statement:	H301 (11.36%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-111704614-A	Novel series immune agonists	20200415
WO-2021208459-A1	Immune agonists	20200415
WO-2021162048-A1	Curable composition and cured product thereof	20200213
WO-2021162049-A1	Heat-curable composition, and cured product thereof	20200213
US-2021189222-A1	Gemini surfactants containing an unsaturated linker for clay swelling inhibition	20191218

PMID	Publication Date	Title	Journal
21704584	20110901	A new cumulene diiron complex related to the active site of Fe-only hydrogenases and its phosphine substituted derivatives: synthesis, electrochemistry and structural characterization	Journal of inorganic biochemistry
16267594	20051121	Bis(amino acid) derivatives of 1,4-diamino-2-butyne that adopt a C2-symmetric turn conformation	Organic & biomolecular chemistry
15367981	20040921	Reduction of 1,4-dichlorobut-2-yne by titanocene to a 1,2,3-butatriene. Formation of a 1-titanacyclopent-3-yne and a 2,5-dititanabicyclo[2.2.0]hex-1(4)-ene	Chemical communications (Cambridge, England)
14709059	20040114	Synthesis and structure of 1-zirconacyclopent-3-yne complexes without substituents adjacent to the triple bond	Journal of the American Chemical Society

Complexity:	66
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	121.9690055
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	121.9690055
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2