2-chloro-4-(chloromethyl)benzaldehyde

C8H6Cl2O — CID 54148078

IUPAC2-chloro-4-(chloromethyl)benzaldehyde
SMILESO=Cc1ccc(CCl)cc1Cl
InChIInChI=1S/C8H6Cl2O/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3,5H,4H2
InChIKeyQHYVJFSFXSAUMR-UHFFFAOYSA-N
MW189.04 g/mol
LogP2.89
Rot. Bonds2

About 2-chloro-4-(chloromethyl)benzaldehyde

2-chloro-4-(chloromethyl)benzaldehyde (PubChem CID 54148078) has the molecular formula C8H6Cl2O and a molecular weight of 189.04 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)benzaldehyde
PubChem CID54148078
Molecular FormulaC8H6Cl2O
Molecular Weight189.04 g/mol
Exact Mass187.98
IUPAC Name2-chloro-4-(chloromethyl)benzaldehyde
SMILESO=Cc1ccc(CCl)cc1Cl
InChIInChI=1S/C8H6Cl2O/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3,5H,4H2
InChIKeyQHYVJFSFXSAUMR-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.04
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)benzaldehyde?
The IUPAC name of 2-chloro-4-(chloromethyl)benzaldehyde (CID 54148078) is 2-chloro-4-(chloromethyl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-(chloromethyl)benzaldehyde?
The canonical SMILES for 2-chloro-4-(chloromethyl)benzaldehyde is O=Cc1ccc(CCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)benzaldehyde?
The InChIKey is QHYVJFSFXSAUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3,5H,4H2.
What are the key properties of 2-chloro-4-(chloromethyl)benzaldehyde?
2-chloro-4-(chloromethyl)benzaldehyde has a molecular weight of 189.04 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)benzaldehyde is sourced from PubChem (CID 54148078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).