2D

3D

Save

Zoom

1,4-Dichlorobutane

ChemSpider ID: 21106032
Molecular Formula: C₄H₈Cl₂
Average mass: 127.012299 Da
Monoisotopic mass: 126.000305 Da
Systematic name

1,4-Dichlorobutane
SMILES and InChIs

SMILES:

C(CCCl)CCl Copied

Std. InChI:

InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2 Copied

Std. InChIKey:

KJDRSWPQXHESDQ-UHFFFAOYSA-N Copied
Cite this record
CSID:21106032, http://www.chemspider.com/Chemical-Structure.21106032.html (accessed 18:23, Mar 10, 2014) Copied

Names and Identifiers

ChemSpider Searches

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-38 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

-38 °C Alfa Aesar

-38 °C Alfa Aesar B21337

Experimental Boiling Point:

155 °C Alfa Aesar

161-163 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

155 °C Alfa Aesar B21337

Experimental Flash Point:

40 °C Alfa Aesar

40 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

40 °C Alfa Aesar B21337

Experimental Gravity:

1.139 g/mL Alfa Aesar B21337

20 g/mL Merck Millipore 1482

Experimental Refraction Index:

1.454 Alfa Aesar B21337

Miscellaneous

Appearance:

colourless liquid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

Stability:

Stable. Flammable. Incompatible withstrong bases, strong oxidizing agents. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

Safety:

10-52/53 Alfa Aesar B21337

61 Alfa Aesar B21337

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21337

Safety glasses, good ventilation. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.24±0.48	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.24	ACD/LogD (pH 7.4):	2.24
ACD/BCF (pH 5.5):	29.65	ACD/BCF (pH 7.4):	29.65
ACD/KOC (pH 5.5):	393.85	ACD/KOC (pH 7.4):	393.85
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	0 Å²
Index of Refraction:	1.429	Molar Refractivity:	30.3±0.3 cm³
Molar Volume:	117.3±3.0 cm³	Polarizability:	12.0±0.5 10^-24cm³
Surface Tension:	27.3±3.0 dyne/cm	Density:	1.1±0.1 g/cm³
Flash Point:	40.8±22.4 °C	Enthalpy of Vaporization:	37.5±3.0 kJ/mol
Boiling Point:	153.899 °C at 760 mmHg	Vapour Pressure:	4.2±0.2 mmHg at 25°C

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Want to comment
on this record?

1,4-Dichlorobutane

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Patents

RSC Databases

Medical Subject Headings Classification

Pharmacological Links

Want to commenton this record?

1,4-Dichlorobutane

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?