3-chloro-2-fluoro-4-methylbenzaldehyde

C8H6ClFO — CID 118990191

IUPAC3-chloro-2-fluoro-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(F)c1Cl
InChIInChI=1S/C8H6ClFO/c1-5-2-3-6(4-11)8(10)7(5)9/h2-4H,1H3
InChIKeyBUZRMBBSQGZCSA-UHFFFAOYSA-N
MW172.59 g/mol
LogP2.60
Rot. Bonds1

About 3-chloro-2-fluoro-4-methylbenzaldehyde

3-chloro-2-fluoro-4-methylbenzaldehyde (PubChem CID 118990191) has the molecular formula C8H6ClFO and a molecular weight of 172.59 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-methylbenzaldehyde
PubChem CID118990191
Molecular FormulaC8H6ClFO
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Name3-chloro-2-fluoro-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(F)c1Cl
InChIInChI=1S/C8H6ClFO/c1-5-2-3-6(4-11)8(10)7(5)9/h2-4H,1H3
InChIKeyBUZRMBBSQGZCSA-UHFFFAOYSA-N
XLogP2.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-methylbenzaldehyde?
The IUPAC name of 3-chloro-2-fluoro-4-methylbenzaldehyde (CID 118990191) is 3-chloro-2-fluoro-4-methylbenzaldehyde.
What is the SMILES notation for 3-chloro-2-fluoro-4-methylbenzaldehyde?
The canonical SMILES for 3-chloro-2-fluoro-4-methylbenzaldehyde is Cc1ccc(C=O)c(F)c1Cl.
What is the InChIKey of 3-chloro-2-fluoro-4-methylbenzaldehyde?
The InChIKey is BUZRMBBSQGZCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO/c1-5-2-3-6(4-11)8(10)7(5)9/h2-4H,1H3.
What are the key properties of 3-chloro-2-fluoro-4-methylbenzaldehyde?
3-chloro-2-fluoro-4-methylbenzaldehyde has a molecular weight of 172.59 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-methylbenzaldehyde is sourced from PubChem (CID 118990191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).