1-chlorobutan-2-yl formate

C5H9ClO2 — CID 55301150

IUPAC1-chlorobutan-2-yl formate
SMILESCCC(CCl)OC=O
InChIInChI=1S/C5H9ClO2/c1-2-5(3-6)8-4-7/h4-5H,2-3H2,1H3
InChIKeyHLMVVEKXMHRFPP-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.18
Rot. Bonds4

About 1-chlorobutan-2-yl formate

1-chlorobutan-2-yl formate (PubChem CID 55301150) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 1-chlorobutan-2-yl formate.

Molecular Properties

Compound Name1-chlorobutan-2-yl formate
PubChem CID55301150
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name1-chlorobutan-2-yl formate
SMILESCCC(CCl)OC=O
InChIInChI=1S/C5H9ClO2/c1-2-5(3-6)8-4-7/h4-5H,2-3H2,1H3
InChIKeyHLMVVEKXMHRFPP-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

Chloroformic acid 1-(chloromethyl)propyl ester
CID 102239875
1-Chlorobutan-2-yl acetate
CID 12575174
1-Chlorobutyl formate
CID 12927841
1-Chloropropan-2-yl formate
CID 15049175
1,3-Dichloropropan-2-yl formate
CID 17911635
2-Chloropentyl formate
CID 21617080
2-Chlorobutyl formate
CID 21617083
1-Chlorobutan-2-yl methyl carbonate
CID 53713566
(1-Chloro-3-methoxybutyl) formate
CID 57290349
[(2S)-1-chloro-1,1,2,3,3-pentadeuteriobutan-2-yl] acetate
CID 59744099
4-Chlorobutan-2-yl formate
CID 151206996
2-Chloropropane;propan-2-yl formate
CID 159990950

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutan-2-yl formate?
The IUPAC name of 1-chlorobutan-2-yl formate (CID 55301150) is 1-chlorobutan-2-yl formate.
What is the SMILES notation for 1-chlorobutan-2-yl formate?
The canonical SMILES for 1-chlorobutan-2-yl formate is CCC(CCl)OC=O.
What is the InChIKey of 1-chlorobutan-2-yl formate?
The InChIKey is HLMVVEKXMHRFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-2-5(3-6)8-4-7/h4-5H,2-3H2,1H3.
What are the key properties of 1-chlorobutan-2-yl formate?
1-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 1-chlorobutan-2-yl formate is sourced from PubChem (CID 55301150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).