3-chloropropyl acetate;phosphane

C5H12ClO2P — CID 88684700

IUPAC3-chloropropyl acetate;phosphane
SMILESCC(=O)OCCCCl.P
InChIInChI=1S/C5H9ClO2.H3P/c1-5(7)8-4-2-3-6;/h2-4H2,1H3;1H3
InChIKeyUPCALVWAHWHKBH-UHFFFAOYSA-N
MW170.58 g/mol
LogP1.24
Rot. Bonds3

About 3-chloropropyl acetate;phosphane

3-chloropropyl acetate;phosphane (PubChem CID 88684700) has the molecular formula C5H12ClO2P and a molecular weight of 170.58 g/mol. Its IUPAC name is 3-chloropropyl acetate;phosphane.

Molecular Properties

Compound Name3-chloropropyl acetate;phosphane
PubChem CID88684700
Molecular FormulaC5H12ClO2P
Molecular Weight170.58 g/mol
Exact Mass170.03
IUPAC Name3-chloropropyl acetate;phosphane
SMILESCC(=O)OCCCCl.P
InChIInChI=1S/C5H9ClO2.H3P/c1-5(7)8-4-2-3-6;/h2-4H2,1H3;1H3
InChIKeyUPCALVWAHWHKBH-UHFFFAOYSA-N
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.58
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-chlorooctyl acetate
CID 527879
3-chloropropyl acetate;diethoxysilane
CID 159233162
11-acetyloxyundecyl acetate
CID 87784419
3-chloropropyl 2-oxopropanoate
CID 55302945
12-chlorododec-7-ynyl acetate
CID 134994836
copper;4-hydroxybutyl acetate
CID 174883849
3-chloropropyl 3-oxobutanoate
CID 10511540
[(Z)-8-chlorooct-5-enyl] acetate
CID 163204813
[(Z)-11-chloroundec-8-enyl] acetate
CID 163204757
CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl acetate;phosphane?
The IUPAC name of 3-chloropropyl acetate;phosphane (CID 88684700) is 3-chloropropyl acetate;phosphane.
What is the SMILES notation for 3-chloropropyl acetate;phosphane?
The canonical SMILES for 3-chloropropyl acetate;phosphane is CC(=O)OCCCCl.P.
What is the InChIKey of 3-chloropropyl acetate;phosphane?
The InChIKey is UPCALVWAHWHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.H3P/c1-5(7)8-4-2-3-6;/h2-4H2,1H3;1H3.
What are the key properties of 3-chloropropyl acetate;phosphane?
3-chloropropyl acetate;phosphane has a molecular weight of 170.58 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl acetate;phosphane is sourced from PubChem (CID 88684700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).