methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate

C10H9BrCl2O2 — CID 59419500

IUPACmethyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
SMILESCOC(=O)Cc1c(Cl)cc(CBr)cc1Cl
InChIInChI=1S/C10H9BrCl2O2/c1-15-10(14)4-7-8(12)2-6(5-11)3-9(7)13/h2-3H,4-5H2,1H3
InChIKeyDLIIDUBCUCEPJU-UHFFFAOYSA-N
MW311.99 g/mol
LogP3.60
Rot. Bonds3

About methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate

methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate (PubChem CID 59419500) has the molecular formula C10H9BrCl2O2 and a molecular weight of 311.99 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
PubChem CID59419500
Molecular FormulaC10H9BrCl2O2
Molecular Weight311.99 g/mol
Exact Mass309.92
IUPAC Namemethyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
SMILESCOC(=O)Cc1c(Cl)cc(CBr)cc1Cl
InChIInChI=1S/C10H9BrCl2O2/c1-15-10(14)4-7-8(12)2-6(5-11)3-9(7)13/h2-3H,4-5H2,1H3
InChIKeyDLIIDUBCUCEPJU-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate
CID 171015797
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890
methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
CID 171027574
methyl 2-(2-amino-4,6-dichlorophenyl)acetate
CID 131482461
methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171017876
methyl 2-[4-(aminomethyl)-3-chloro-5-cyanophenyl]acetate
CID 134658174
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
methyl 2-(2-chloro-6-ethyl-4-iodophenyl)acetate
CID 86229799
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
The IUPAC name of methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate (CID 59419500) is methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
The canonical SMILES for methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate is COC(=O)Cc1c(Cl)cc(CBr)cc1Cl.
What is the InChIKey of methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
The InChIKey is DLIIDUBCUCEPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O2/c1-15-10(14)4-7-8(12)2-6(5-11)3-9(7)13/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate?
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate has a molecular weight of 311.99 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate is sourced from PubChem (CID 59419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).