1,2-dichlorobutane

C4H8Cl2 — CID 12017

IUPAC1,2-dichlorobutane
SMILESCCC(Cl)CCl
InChIInChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3
InChIKeyPQBOTZNYFQWRHU-UHFFFAOYSA-N
MW127.01 g/mol
LogP2.24
Rot. Bonds2

About 1,2-dichlorobutane

1,2-dichlorobutane (PubChem CID 12017) has the molecular formula C4H8Cl2 and a molecular weight of 127.01 g/mol. Its IUPAC name is 1,2-dichlorobutane.

Molecular Properties

Compound Name1,2-dichlorobutane
PubChem CID12017
Molecular FormulaC4H8Cl2
Molecular Weight127.01 g/mol
Exact Mass126.00
IUPAC Name1,2-dichlorobutane
SMILESCCC(Cl)CCl
InChIInChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3
InChIKeyPQBOTZNYFQWRHU-UHFFFAOYSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichlorobutane?
The IUPAC name of 1,2-dichlorobutane (CID 12017) is 1,2-dichlorobutane.
What is the SMILES notation for 1,2-dichlorobutane?
The canonical SMILES for 1,2-dichlorobutane is CCC(Cl)CCl.
What is the InChIKey of 1,2-dichlorobutane?
The InChIKey is PQBOTZNYFQWRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3.
What are the key properties of 1,2-dichlorobutane?
1,2-dichlorobutane has a molecular weight of 127.01 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorobutane is sourced from PubChem (CID 12017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).