1-chlorobutyl formate

C5H9ClO2 — CID 12927841

IUPAC1-chlorobutyl formate
SMILESCCCC(Cl)OC=O
InChIInChI=1S/C5H9ClO2/c1-2-3-5(6)8-4-7/h4-5H,2-3H2,1H3
InChIKeyLTZBHPKVAICTFI-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.52
Rot. Bonds4

About 1-chlorobutyl formate

1-chlorobutyl formate (PubChem CID 12927841) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 1-chlorobutyl formate.

Molecular Properties

Compound Name1-chlorobutyl formate
PubChem CID12927841
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name1-chlorobutyl formate
SMILESCCCC(Cl)OC=O
InChIInChI=1S/C5H9ClO2/c1-2-3-5(6)8-4-7/h4-5H,2-3H2,1H3
InChIKeyLTZBHPKVAICTFI-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloropentyl formate
CID 17911632
3-Chloropropyl formate
CID 533967
2-Chlorohexyl formate
CID 10329640
4-Chlorobutyl formate
CID 12612639
1-Chloropropyl formate
CID 20552538
2-Chloropentyl formate
CID 21617080
2-Chlorobutyl formate
CID 21617083
1-Chlorobutyl-1-chloroformate
CID 21950270
3-Chlorobutyl formate
CID 53762164
(1-Chloro-2-methylpropyl) formate
CID 53792688
4-Chloropentyl formate
CID 53803081
(3-Chloro-2-methylpropyl) formate
CID 54154891

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutyl formate?
The IUPAC name of 1-chlorobutyl formate (CID 12927841) is 1-chlorobutyl formate.
What is the SMILES notation for 1-chlorobutyl formate?
The canonical SMILES for 1-chlorobutyl formate is CCCC(Cl)OC=O.
What is the InChIKey of 1-chlorobutyl formate?
The InChIKey is LTZBHPKVAICTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-2-3-5(6)8-4-7/h4-5H,2-3H2,1H3.
What are the key properties of 1-chlorobutyl formate?
1-chlorobutyl formate has a molecular weight of 136.58 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutyl formate is sourced from PubChem (CID 12927841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).