4-bromo-3-chloro-2-methylbenzaldehyde

C8H6BrClO — CID 56604243

IUPAC4-bromo-3-chloro-2-methylbenzaldehyde
SMILESCc1c(C=O)ccc(Br)c1Cl
InChIInChI=1S/C8H6BrClO/c1-5-6(4-11)2-3-7(9)8(5)10/h2-4H,1H3
InChIKeyRWHAUUYYMOTLNP-UHFFFAOYSA-N
MW233.49 g/mol
LogP3.22
Rot. Bonds1

About 4-bromo-3-chloro-2-methylbenzaldehyde

4-bromo-3-chloro-2-methylbenzaldehyde (PubChem CID 56604243) has the molecular formula C8H6BrClO and a molecular weight of 233.49 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-3-chloro-2-methylbenzaldehyde
PubChem CID56604243
Molecular FormulaC8H6BrClO
Molecular Weight233.49 g/mol
Exact Mass231.93
IUPAC Name4-bromo-3-chloro-2-methylbenzaldehyde
SMILESCc1c(C=O)ccc(Br)c1Cl
InChIInChI=1S/C8H6BrClO/c1-5-6(4-11)2-3-7(9)8(5)10/h2-4H,1H3
InChIKeyRWHAUUYYMOTLNP-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.49
LogP ≤ 53.22
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 4-bromo-3-chloro-2-methylbenzaldehyde?
The IUPAC name of 4-bromo-3-chloro-2-methylbenzaldehyde (CID 56604243) is 4-bromo-3-chloro-2-methylbenzaldehyde.
What is the SMILES notation for 4-bromo-3-chloro-2-methylbenzaldehyde?
The canonical SMILES for 4-bromo-3-chloro-2-methylbenzaldehyde is Cc1c(C=O)ccc(Br)c1Cl.
What is the InChIKey of 4-bromo-3-chloro-2-methylbenzaldehyde?
The InChIKey is RWHAUUYYMOTLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO/c1-5-6(4-11)2-3-7(9)8(5)10/h2-4H,1H3.
What are the key properties of 4-bromo-3-chloro-2-methylbenzaldehyde?
4-bromo-3-chloro-2-methylbenzaldehyde has a molecular weight of 233.49 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-methylbenzaldehyde is sourced from PubChem (CID 56604243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).