methyl 3-(bromomethyl)-2,4-dichlorobenzoate

C9H7BrCl2O2 — CID 15477480

IUPACmethyl 3-(bromomethyl)-2,4-dichlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)5-2-3-7(11)6(4-10)8(5)12/h2-3H,4H2,1H3
InChIKeyDSYBYAOEKDFWGJ-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.67
Rot. Bonds2

About methyl 3-(bromomethyl)-2,4-dichlorobenzoate

methyl 3-(bromomethyl)-2,4-dichlorobenzoate (PubChem CID 15477480) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-2,4-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-2,4-dichlorobenzoate
PubChem CID15477480
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Namemethyl 3-(bromomethyl)-2,4-dichlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C9H7BrCl2O2/c1-14-9(13)5-2-3-7(11)6(4-10)8(5)12/h2-3H,4H2,1H3
InChIKeyDSYBYAOEKDFWGJ-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 2,4-dichloro-3-[(5-methyltetrazol-2-yl)methyl]benzoate
CID 57437280
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
CID 21083280
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
CID 18950285
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
methyl 2,4-dichloro-3-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]benzoate
CID 15545017
2-[(2,6-dichloro-3-methoxycarbonylphenyl)methyl]-4-(iodomethyl)-5-methylbenzene-1,3-dicarboxylic acid
CID 175316930
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-2,4-dichlorobenzoate?
The IUPAC name of methyl 3-(bromomethyl)-2,4-dichlorobenzoate (CID 15477480) is methyl 3-(bromomethyl)-2,4-dichlorobenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-2,4-dichlorobenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-2,4-dichlorobenzoate is COC(=O)c1ccc(Cl)c(CBr)c1Cl.
What is the InChIKey of methyl 3-(bromomethyl)-2,4-dichlorobenzoate?
The InChIKey is DSYBYAOEKDFWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c1-14-9(13)5-2-3-7(11)6(4-10)8(5)12/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-2,4-dichlorobenzoate?
methyl 3-(bromomethyl)-2,4-dichlorobenzoate has a molecular weight of 297.96 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-2,4-dichlorobenzoate is sourced from PubChem (CID 15477480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).