1,4-dichlorobutane

C4H8Cl2 — CID 8059

IUPAC1,4-dichlorobutane
SMILESClCCCCCl
InChIInChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2
InChIKeyKJDRSWPQXHESDQ-UHFFFAOYSA-N
MW127.01 g/mol
LogP2.24
Rot. Bonds3

About 1,4-dichlorobutane

1,4-dichlorobutane (PubChem CID 8059) has the molecular formula C4H8Cl2 and a molecular weight of 127.01 g/mol. Its IUPAC name is 1,4-dichlorobutane.

Molecular Properties

Compound Name1,4-dichlorobutane
PubChem CID8059
Molecular FormulaC4H8Cl2
Molecular Weight127.01 g/mol
Exact Mass126.00
IUPAC Name1,4-dichlorobutane
SMILESClCCCCCl
InChIInChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2
InChIKeyKJDRSWPQXHESDQ-UHFFFAOYSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.01
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Butyl Chloride
CID 8005
1,2-Dichlorobutane
CID 12017
1,5-Dichloropentane
CID 12353
1,6-Dichlorohexane
CID 16551
1,3-Dichlorobutane
CID 14480
1,1-Dichlorobutane
CID 10926
1,3-Dichloropentane
CID 520465
1,4-Dichlorobutane-d8
CID 16213505
2,4-Dichloropentane
CID 12261
1,4-Dichloropentane
CID 221525
1,1,5-Trichloropentane
CID 12541128
1,2,4-Trichlorobutane
CID 15707

Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobutane?
The IUPAC name of 1,4-dichlorobutane (CID 8059) is 1,4-dichlorobutane.
What is the SMILES notation for 1,4-dichlorobutane?
The canonical SMILES for 1,4-dichlorobutane is ClCCCCCl.
What is the InChIKey of 1,4-dichlorobutane?
The InChIKey is KJDRSWPQXHESDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2.
What are the key properties of 1,4-dichlorobutane?
1,4-dichlorobutane has a molecular weight of 127.01 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobutane is sourced from PubChem (CID 8059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).