4-chloro-1,3-benzodioxole

C7H5ClO2 — CID 12514092

IUPAC4-chloro-1,3-benzodioxole
SMILESClc1cccc2c1OCO2
InChIInChI=1S/C7H5ClO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2
InChIKeyUHAFYHPCGMJBEJ-UHFFFAOYSA-N
MW156.57 g/mol
LogP2.07
Rot. Bonds

About 4-chloro-1,3-benzodioxole

4-chloro-1,3-benzodioxole (PubChem CID 12514092) has the molecular formula C7H5ClO2 and a molecular weight of 156.57 g/mol. Its IUPAC name is 4-chloro-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-1,3-benzodioxole
PubChem CID12514092
Molecular FormulaC7H5ClO2
Molecular Weight156.57 g/mol
Exact Mass156.00
IUPAC Name4-chloro-1,3-benzodioxole
SMILESClc1cccc2c1OCO2
InChIInChI=1S/C7H5ClO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2
InChIKeyUHAFYHPCGMJBEJ-UHFFFAOYSA-N
XLogP2.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.57
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-benzodioxole?
The IUPAC name of 4-chloro-1,3-benzodioxole (CID 12514092) is 4-chloro-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-1,3-benzodioxole?
The canonical SMILES for 4-chloro-1,3-benzodioxole is Clc1cccc2c1OCO2.
What is the InChIKey of 4-chloro-1,3-benzodioxole?
The InChIKey is UHAFYHPCGMJBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2.
What are the key properties of 4-chloro-1,3-benzodioxole?
4-chloro-1,3-benzodioxole has a molecular weight of 156.57 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-benzodioxole is sourced from PubChem (CID 12514092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).