1-bromobutane;phosphane

C4H12BrP — CID 87070199

IUPAC1-bromobutane;phosphane
SMILESCCCCBr.P
InChIInChI=1S/C4H9Br.H3P/c1-2-3-4-5;/h2-4H2,1H3;1H3
InChIKeyPEKXFJYJVPKZKO-UHFFFAOYSA-N
MW171.02 g/mol
LogP2.24
Rot. Bonds2

About 1-bromobutane;phosphane

1-bromobutane;phosphane (PubChem CID 87070199) has the molecular formula C4H12BrP and a molecular weight of 171.02 g/mol. Its IUPAC name is 1-bromobutane;phosphane.

Molecular Properties

Compound Name1-bromobutane;phosphane
PubChem CID87070199
Molecular FormulaC4H12BrP
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Name1-bromobutane;phosphane
SMILESCCCCBr.P
InChIInChI=1S/C4H9Br.H3P/c1-2-3-4-5;/h2-4H2,1H3;1H3
InChIKeyPEKXFJYJVPKZKO-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 ≤ 500171.02
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;phosphane?
The IUPAC name of 1-bromobutane;phosphane (CID 87070199) is 1-bromobutane;phosphane.
What is the SMILES notation for 1-bromobutane;phosphane?
The canonical SMILES for 1-bromobutane;phosphane is CCCCBr.P.
What is the InChIKey of 1-bromobutane;phosphane?
The InChIKey is PEKXFJYJVPKZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Br.H3P/c1-2-3-4-5;/h2-4H2,1H3;1H3.
What are the key properties of 1-bromobutane;phosphane?
1-bromobutane;phosphane has a molecular weight of 171.02 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-bromobutane;phosphane is sourced from PubChem (CID 87070199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).