3-chloropropyl formate

C4H7ClO2 — CID 533967

IUPAC3-chloropropyl formate
SMILESO=COCCCCl
InChIInChI=1S/C4H7ClO2/c5-2-1-3-7-4-6/h4H,1-3H2
InChIKeySAUUEEFRSFKITN-UHFFFAOYSA-N
MW122.55 g/mol
LogP0.79
Rot. Bonds4

About 3-chloropropyl formate

3-chloropropyl formate (PubChem CID 533967) has the molecular formula C4H7ClO2 and a molecular weight of 122.55 g/mol. Its IUPAC name is 3-chloropropyl formate.

Molecular Properties

Compound Name3-chloropropyl formate
PubChem CID533967
Molecular FormulaC4H7ClO2
Molecular Weight122.55 g/mol
Exact Mass122.01
IUPAC Name3-chloropropyl formate
SMILESO=COCCCCl
InChIInChI=1S/C4H7ClO2/c5-2-1-3-7-4-6/h4H,1-3H2
InChIKeySAUUEEFRSFKITN-UHFFFAOYSA-N
XLogP0.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.55
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl formate?
The IUPAC name of 3-chloropropyl formate (CID 533967) is 3-chloropropyl formate.
What is the SMILES notation for 3-chloropropyl formate?
The canonical SMILES for 3-chloropropyl formate is O=COCCCCl.
What is the InChIKey of 3-chloropropyl formate?
The InChIKey is SAUUEEFRSFKITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2/c5-2-1-3-7-4-6/h4H,1-3H2.
What are the key properties of 3-chloropropyl formate?
3-chloropropyl formate has a molecular weight of 122.55 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl formate is sourced from PubChem (CID 533967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).