2-chloro-3,6-difluorobenzaldehyde

C7H3ClF2O — CID 2773509

IUPAC2-chloro-3,6-difluorobenzaldehyde
SMILESO=Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C7H3ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-3H
InChIKeyKPYBGKSDBNMHTO-UHFFFAOYSA-N
MW176.55 g/mol
LogP2.43
Rot. Bonds1

About 2-chloro-3,6-difluorobenzaldehyde

2-chloro-3,6-difluorobenzaldehyde (PubChem CID 2773509) has the molecular formula C7H3ClF2O and a molecular weight of 176.55 g/mol. Its IUPAC name is 2-chloro-3,6-difluorobenzaldehyde.

Molecular Properties

Compound Name2-chloro-3,6-difluorobenzaldehyde
PubChem CID2773509
Molecular FormulaC7H3ClF2O
Molecular Weight176.55 g/mol
Exact Mass175.98
IUPAC Name2-chloro-3,6-difluorobenzaldehyde
SMILESO=Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C7H3ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-3H
InChIKeyKPYBGKSDBNMHTO-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,6-difluorobenzaldehyde?
The IUPAC name of 2-chloro-3,6-difluorobenzaldehyde (CID 2773509) is 2-chloro-3,6-difluorobenzaldehyde.
What is the SMILES notation for 2-chloro-3,6-difluorobenzaldehyde?
The canonical SMILES for 2-chloro-3,6-difluorobenzaldehyde is O=Cc1c(F)ccc(F)c1Cl.
What is the InChIKey of 2-chloro-3,6-difluorobenzaldehyde?
The InChIKey is KPYBGKSDBNMHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2O/c8-7-4(3-11)5(9)1-2-6(7)10/h1-3H.
What are the key properties of 2-chloro-3,6-difluorobenzaldehyde?
2-chloro-3,6-difluorobenzaldehyde has a molecular weight of 176.55 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-difluorobenzaldehyde is sourced from PubChem (CID 2773509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).