4-chlorobutan-2-yl formate

C5H9ClO2 — CID 151206996

IUPAC4-chlorobutan-2-yl formate
SMILESCC(CCCl)OC=O
InChIInChI=1S/C5H9ClO2/c1-5(2-3-6)8-4-7/h4-5H,2-3H2,1H3
InChIKeyNJMBCRBJNKDIFC-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.18
Rot. Bonds4

About 4-chlorobutan-2-yl formate

4-chlorobutan-2-yl formate (PubChem CID 151206996) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 4-chlorobutan-2-yl formate.

Molecular Properties

Compound Name4-chlorobutan-2-yl formate
PubChem CID151206996
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name4-chlorobutan-2-yl formate
SMILESCC(CCCl)OC=O
InChIInChI=1S/C5H9ClO2/c1-5(2-3-6)8-4-7/h4-5H,2-3H2,1H3
InChIKeyNJMBCRBJNKDIFC-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
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

4-Chlorobutyl formate
CID 12612639
1-Chlorobutyl formate
CID 12927841
1-Chloropropan-2-yl formate
CID 15049175
1-Chloropropyl formate
CID 20552538
3-Chlorobutyl formate
CID 53762164
1-Chlorobutan-2-yl formate
CID 55301150
(1-Chloro-3-methoxybutyl) formate
CID 57290349
Chloromethane;propan-2-yl formate
CID 142516758
2-Chloropropane;propan-2-yl formate
CID 159990950
[(3R,4S)-4-chlorohexan-3-yl] formate
CID 163819810
[4-Chloro-3-(chloromethyl)-3-methylbutan-2-yl] formate
CID 173200641
(4-Chloro-3,3-dimethylbutan-2-yl) formate
CID 173200669

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutan-2-yl formate?
The IUPAC name of 4-chlorobutan-2-yl formate (CID 151206996) is 4-chlorobutan-2-yl formate.
What is the SMILES notation for 4-chlorobutan-2-yl formate?
The canonical SMILES for 4-chlorobutan-2-yl formate is CC(CCCl)OC=O.
What is the InChIKey of 4-chlorobutan-2-yl formate?
The InChIKey is NJMBCRBJNKDIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-5(2-3-6)8-4-7/h4-5H,2-3H2,1H3.
What are the key properties of 4-chlorobutan-2-yl formate?
4-chlorobutan-2-yl formate has a molecular weight of 136.58 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutan-2-yl formate is sourced from PubChem (CID 151206996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).