trans-1,4-Dichloro-2-butene - CAS 110-57-6

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

Technical Data

IUPAC Name:	(E)-1,4-dichlorobut-2-ene
Description:	trans-1,4-Dichloro-2-butene (CAS# 110-57-6) is used in the synthesis of anthraquinones used in the asymmetric dihydroxylation of olefins. Also used to prepare arylcarboxamides used as novel dopamine receptor antagonists.
Molecular Weight:	125.00
Molecular Formula:	C4H6Cl2
Canonical SMILES:	C(C=CCCl)Cl
InChI:	InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
InChI Key:	FQDIANVAWVHZIR-OWOJBTEDSA-N
Boiling Point:	74-76 °C / 40 mmHg (lit.)
Melting Point:	-54 °F
Flash Point:	53 °C
Purity:	98 %
Density:	1.183 g/cm³
Solubility:	Sol in alcohol, ether, acetone, benzene
Appearance:	Colorless liquid with a distinct odor. an intermediate for hexamethylenediamine and chloroprene.
Decomposition:	When heated to decomposition it emits toxic fumes of /hydrogen chloride
MDL:	MFCD00000988
LogP:	2.02020
Stability:	Reacts slowly with water to form hydrochloric acid. /dichlorobutene/
Vapor Pressure:	3.0 [mmHg]

GHS Hazard Statement:	H301: Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P201, P202, P260, P264, P270, P271, P273, P280, P281, P284, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P312, P320, P321, P322, P330, P361, P363, P391, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
21732639	20110815	A role for Dehalobacter spp. in the reductive dehalogenation of dichlorobenzenes and monochlorobenzene	Environmental science & technology
21538559	20110801	Characterization of environmental chemicals with potential for DNA damage using isogenic DNA repair-deficient chicken DT40 cell lines	Environmental and molecular mutagenesis
19847707	20091001	Degradation of chlorinated butenes and butadienes in granular iron columns	Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering
19452878	20090401	Reductive dehalogenation of dichlorobenzenes and monochlorobenzene to benzene in microcosms	Environmental science & technology
18059425	20080701	Relationships between levels of volatile organic compounds in air and blood from the general population	Journal of exposure science & environmental epidemiology

Complexity:	34.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	123.9846556
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	123.9846556
Rotatable Bond Count:	2
Topological Polar Surface Area:	0
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7