3-chloro-4-(methylperoxymethyl)benzaldehyde

C9H9ClO3 — CID 89060025

IUPAC3-chloro-4-(methylperoxymethyl)benzaldehyde
SMILESCOOCc1ccc(C=O)cc1Cl
InChIInChI=1S/C9H9ClO3/c1-12-13-6-8-3-2-7(5-11)4-9(8)10/h2-5H,6H2,1H3
InChIKeyVDAJIZYGUPWBFF-UHFFFAOYSA-N
MW200.62 g/mol
LogP2.23
Rot. Bonds4

About 3-chloro-4-(methylperoxymethyl)benzaldehyde

3-chloro-4-(methylperoxymethyl)benzaldehyde (PubChem CID 89060025) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is 3-chloro-4-(methylperoxymethyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(methylperoxymethyl)benzaldehyde
PubChem CID89060025
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name3-chloro-4-(methylperoxymethyl)benzaldehyde
SMILESCOOCc1ccc(C=O)cc1Cl
InChIInChI=1S/C9H9ClO3/c1-12-13-6-8-3-2-7(5-11)4-9(8)10/h2-5H,6H2,1H3
InChIKeyVDAJIZYGUPWBFF-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(2-methylpropyl)benzaldehyde
CID 86715140
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
2-(2-chloro-4-formylphenyl)acetonitrile
CID 164915291
3-chloro-4-[(2-chloro-4-formylphenoxy)methyl]benzonitrile
CID 102666727
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
(2-chloro-4-formylphenyl)boronic acid
CID 53216420
1-chloro-4-hex-1-enyl-2-(methylperoxymethyl)benzene
CID 175752559
3-chloro-4-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde
CID 114076462
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde
CID 63051105
4-but-2-enoxy-3-chlorobenzaldehyde
CID 76914545
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylperoxymethyl)benzaldehyde?
The IUPAC name of 3-chloro-4-(methylperoxymethyl)benzaldehyde (CID 89060025) is 3-chloro-4-(methylperoxymethyl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(methylperoxymethyl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(methylperoxymethyl)benzaldehyde is COOCc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylperoxymethyl)benzaldehyde?
The InChIKey is VDAJIZYGUPWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-12-13-6-8-3-2-7(5-11)4-9(8)10/h2-5H,6H2,1H3.
What are the key properties of 3-chloro-4-(methylperoxymethyl)benzaldehyde?
3-chloro-4-(methylperoxymethyl)benzaldehyde has a molecular weight of 200.62 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylperoxymethyl)benzaldehyde is sourced from PubChem (CID 89060025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).