ethyl 2-(bromomethyl)-3,6-dichlorobenzoate

C10H9BrCl2O2 — CID 86723724

IUPACethyl 2-(bromomethyl)-3,6-dichlorobenzoate
SMILESCCOC(=O)c1c(Cl)ccc(Cl)c1CBr
InChIInChI=1S/C10H9BrCl2O2/c1-2-15-10(14)9-6(5-11)7(12)3-4-8(9)13/h3-4H,2,5H2,1H3
InChIKeyAVKXOZNTKVZWTJ-UHFFFAOYSA-N
MW311.99 g/mol
LogP4.07
Rot. Bonds3

About ethyl 2-(bromomethyl)-3,6-dichlorobenzoate

ethyl 2-(bromomethyl)-3,6-dichlorobenzoate (PubChem CID 86723724) has the molecular formula C10H9BrCl2O2 and a molecular weight of 311.99 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-3,6-dichlorobenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-3,6-dichlorobenzoate
PubChem CID86723724
Molecular FormulaC10H9BrCl2O2
Molecular Weight311.99 g/mol
Exact Mass309.92
IUPAC Nameethyl 2-(bromomethyl)-3,6-dichlorobenzoate
SMILESCCOC(=O)c1c(Cl)ccc(Cl)c1CBr
InChIInChI=1S/C10H9BrCl2O2/c1-2-15-10(14)9-6(5-11)7(12)3-4-8(9)13/h3-4H,2,5H2,1H3
InChIKeyAVKXOZNTKVZWTJ-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.99
LogP ≤ 54.07
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

ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 6-chloro-3-formyl-2-methylbenzoate
CID 171006023
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164894969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-3,6-dichlorobenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-3,6-dichlorobenzoate (CID 86723724) is ethyl 2-(bromomethyl)-3,6-dichlorobenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-3,6-dichlorobenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-3,6-dichlorobenzoate is CCOC(=O)c1c(Cl)ccc(Cl)c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-3,6-dichlorobenzoate?
The InChIKey is AVKXOZNTKVZWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O2/c1-2-15-10(14)9-6(5-11)7(12)3-4-8(9)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-3,6-dichlorobenzoate?
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate has a molecular weight of 311.99 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-3,6-dichlorobenzoate is sourced from PubChem (CID 86723724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).