1-bromo-2,3-dichlorobutane

C4H7BrCl2 — CID 560639

IUPAC1-bromo-2,3-dichlorobutane
SMILESCC(Cl)C(Cl)CBr
InChIInChI=1S/C4H7BrCl2/c1-3(6)4(7)2-5/h3-4H,2H2,1H3
InChIKeyKXJKILOJEOGJHV-UHFFFAOYSA-N
MW205.91 g/mol
LogP2.62
Rot. Bonds2

About 1-bromo-2,3-dichlorobutane

1-bromo-2,3-dichlorobutane (PubChem CID 560639) has the molecular formula C4H7BrCl2 and a molecular weight of 205.91 g/mol. Its IUPAC name is 1-bromo-2,3-dichlorobutane.

Molecular Properties

Compound Name1-bromo-2,3-dichlorobutane
PubChem CID560639
Molecular FormulaC4H7BrCl2
Molecular Weight205.91 g/mol
Exact Mass203.91
IUPAC Name1-bromo-2,3-dichlorobutane
SMILESCC(Cl)C(Cl)CBr
InChIInChI=1S/C4H7BrCl2/c1-3(6)4(7)2-5/h3-4H,2H2,1H3
InChIKeyKXJKILOJEOGJHV-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.91
LogP ≤ 52.62
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-bromo-2,3-dichlorobutane?
The IUPAC name of 1-bromo-2,3-dichlorobutane (CID 560639) is 1-bromo-2,3-dichlorobutane.
What is the SMILES notation for 1-bromo-2,3-dichlorobutane?
The canonical SMILES for 1-bromo-2,3-dichlorobutane is CC(Cl)C(Cl)CBr.
What is the InChIKey of 1-bromo-2,3-dichlorobutane?
The InChIKey is KXJKILOJEOGJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrCl2/c1-3(6)4(7)2-5/h3-4H,2H2,1H3.
What are the key properties of 1-bromo-2,3-dichlorobutane?
1-bromo-2,3-dichlorobutane has a molecular weight of 205.91 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dichlorobutane is sourced from PubChem (CID 560639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).