2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene

C9H9BrCl2O2 — CID 54569762

IUPAC2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene
SMILESCOOCc1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C9H9BrCl2O2/c1-13-14-5-6-2-3-8(11)7(4-10)9(6)12/h2-3H,4-5H2,1H3
InChIKeyZWKKHTLSQHSLIC-UHFFFAOYSA-N
MW299.98 g/mol
LogP3.97
Rot. Bonds4

About 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene

2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene (PubChem CID 54569762) has the molecular formula C9H9BrCl2O2 and a molecular weight of 299.98 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene
PubChem CID54569762
Molecular FormulaC9H9BrCl2O2
Molecular Weight299.98 g/mol
Exact Mass297.92
IUPAC Name2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene
SMILESCOOCc1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C9H9BrCl2O2/c1-13-14-5-6-2-3-8(11)7(4-10)9(6)12/h2-3H,4-5H2,1H3
InChIKeyZWKKHTLSQHSLIC-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.98
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
3-chloro-4-(methylperoxymethyl)benzaldehyde
CID 89060025
1,3-dichloro-2,4-dipropylbenzene
CID 54410685
N-[3-(bromomethyl)-2,4-dichlorophenyl]-N-methylacetamide
CID 21254728
methyl 2-bromo-6-(bromomethyl)-3-chlorobenzoate
CID 171018787
bis[3-(bromomethyl)-2,6-dichlorophenyl]methanone
CID 139698602
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
4,6-bis(bromomethyl)-3,7-dichlorodibenzofuran
CID 68939110
5-[2-(bromomethyl)-3-chlorophenyl]-1,2,3-trichlorobenzene
CID 134617193
2-(bromomethyl)-3-chloro-6-(trifluoromethyl)aniline
CID 118998697
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene?
The IUPAC name of 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene (CID 54569762) is 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene.
What is the SMILES notation for 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene?
The canonical SMILES for 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene is COOCc1ccc(Cl)c(CBr)c1Cl.
What is the InChIKey of 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene?
The InChIKey is ZWKKHTLSQHSLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2O2/c1-13-14-5-6-2-3-8(11)7(4-10)9(6)12/h2-3H,4-5H2,1H3.
What are the key properties of 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene?
2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene has a molecular weight of 299.98 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-dichloro-4-(methylperoxymethyl)benzene is sourced from PubChem (CID 54569762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).